From 4351e9994f4cd4f500179b3cc4c01648e993b94f Mon Sep 17 00:00:00 2001 From: Alex Morehead Date: Thu, 12 Dec 2024 12:02:08 -0600 Subject: [PATCH] Update CSVs and conformation analysis script --- ...baseline_protein_conformation_changes.yaml | 2 +- .../inference/diffdock_dockgen_inputs.csv | 244 ++++---- .../inference/flowdock_dockgen_inputs.csv | 123 ++++ .../flowdock_posebusters_benchmark_inputs.csv | 309 +++++++++ .../inference/neuralplexer_dockgen_inputs.csv | 213 ++++--- ...ralplexer_posebusters_benchmark_inputs.csv | 588 +++++++++--------- ...e_baseline_protein_conformation_changes.py | 6 +- 7 files changed, 989 insertions(+), 496 deletions(-) create mode 100644 forks/FlowDock/inference/flowdock_dockgen_inputs.csv create mode 100644 forks/FlowDock/inference/flowdock_posebusters_benchmark_inputs.csv diff --git a/configs/scripts/evaluate_baseline_protein_conformation_changes.yaml b/configs/scripts/evaluate_baseline_protein_conformation_changes.yaml index aa2e0b18..6a1da78c 100644 --- a/configs/scripts/evaluate_baseline_protein_conformation_changes.yaml +++ b/configs/scripts/evaluate_baseline_protein_conformation_changes.yaml @@ -1,5 +1,5 @@ method: dynamicbind # the method to evaluate - NOTE: must be one of (`dynamicbind`, `neuralplexer`, `flowdock`) -dataset: posebusters_benchmark # the dataset to use - NOTE: must be one of (`posebusters_benchmark`, `astex_diverse`, `dockgen`, `casp15`) +dataset: posebusters_benchmark # the dataset to use - NOTE: must be one of (`posebusters_benchmark`, `astex_diverse`, `dockgen`) input_protein_structure_dir: ${oc.env:PROJECT_ROOT}/data/${dataset}_set/${dataset}_holo_aligned_predicted_structures # the input protein structure directory to parse predicted_protein_structure_dir: ${oc.env:PROJECT_ROOT}/forks/${resolve_method_title:${method}}/inference/${method}_${dataset}_outputs_1 # the predicted protein structure directory to parse reference_structure_dir: ${oc.env:PROJECT_ROOT}/data/${dataset}_set/ # the reference protein and ligand structure directory to parse diff --git a/forks/DiffDock/inference/diffdock_dockgen_inputs.csv b/forks/DiffDock/inference/diffdock_dockgen_inputs.csv index deec9ddc..3416aa58 100644 --- a/forks/DiffDock/inference/diffdock_dockgen_inputs.csv +++ b/forks/DiffDock/inference/diffdock_dockgen_inputs.csv @@ -1,123 +1,123 @@ complex_name,protein_path,ligand_description,protein_sequence -1hg0_1_SIN_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1hg0_1_SIN_1_holo_aligned_predicted_protein.pdb,O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O, -1o72_2_PC_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1o72_2_PC_0_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCOP(=O)(O)O, -1pj2_1_FUM_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1pj2_1_FUM_0_holo_aligned_predicted_protein.pdb,NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C[C@H](O)C(=O)O.O=C(O)C[C@H](O)C(=O)O.O=C(O)C[C@H](O)C(=O)O.O=C(O)C[C@H](O)C(=O)O.[Mn].[Mn].[Mn].[Mn], -1qaw_1_TRP_7,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1qaw_1_TRP_7_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O, -1rqp_1_SAM_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1rqp_1_SAM_0_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O, -1sij_1_PCD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1sij_1_PCD_0_holo_aligned_predicted_protein.pdb,NC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@H]4NC5NC(N)NC(O)C5N[C@H]4[C@@H]4S[Mo](O)(O)SC43)[C@@H](O)[C@H]2O)C(O)N1.S1[Fe]2S[Fe]12.S1[Fe]2S[Fe]12.[Cl-].[Cl-].[Cl-].[Mg+2].[Mg+2].[O-][As]([O-])[O-], -1tke_1_SER_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tke_1_SER_0_holo_aligned_predicted_protein.pdb,N[C@@H](CO)C(=O)O, -1tkg_1_SSA_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tkg_1_SSA_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O, -1u8u_1_OCA_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1u8u_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(=O)O.O=S(=O)([O-])[O-].OCC(O)CO.OCC(O)CO.OCC(O)CO.c1c[nH]cn1, -1uf5_1_CDT_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1uf5_1_CDT_0_holo_aligned_predicted_protein.pdb,CSCC[C@@H](NC(N)=O)C(=O)O.CSCC[C@@H](NC(N)=O)C(=O)O.OCCO, -1v2g_1_OCA_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v2g_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(=O)O.O=S(=O)([O-])[O-].c1c[nH+]c[nH]1, -2gag_1_FOA_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_FOA_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=C(O)c1ccco1.O=C(O)c1ccco1.O=S([O-])[O-].OCC(O)CO.[Zn+2], -2gag_1_NAD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=C(O)c1ccco1.O=C(O)c1ccco1.O=S([O-])[O-].OCC(O)CO.[Zn+2], -2gah_1_NAD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gah_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=C(O)c1ccco1.[Zn+2], -2gf3_2_FOA_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gf3_2_FOA_1_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(O)c1ccco1.O=C(O)c1ccco1.O=P([O-])([O-])[O-].OCC(O)CO.[Cl-], -2hk9_1_SKM_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hk9_1_SKM_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O.O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1, -2hs3_1_FGR_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hs3_1_FGR_0_holo_aligned_predicted_protein.pdb,O=CNCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=P([O-])([O-])[O-], -2q37_1_3AL_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q37_1_3AL_0_holo_aligned_predicted_protein.pdb,NC(=O)N[C@H]1NC(=O)NC1=O, -2q6k_1_ADN_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q6k_1_ADN_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.OCCOCCO.OCCOCCO, -2r4e_1_13P_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2r4e_1_13P_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(CO)COP(=O)(O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=S(=O)(O)CCCNC(CO)(CO)CO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.c1c[nH+]c[nH]1, -2v7t_1_SAH_4,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7t_1_SAH_4_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.[Cl-].[Cl-].[Cl-], -2v7u_1_SAM_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7u_1_SAM_2_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Cl-].[Cl-].[Cl-], -2v7v_1_5FD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7v_1_5FD_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O, -2v7w_1_5FD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7w_1_5FD_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O, -2vdf_1_OCT_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vdf_1_OCT_0_holo_aligned_predicted_protein.pdb,CCCCCCCC.O=S(=O)([O-])[O-], -2vfu_1_MTL_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vfu_1_MTL_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO, -2wr8_1_SAH_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wr8_1_SAH_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O, -2wwc_1_CHT_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wwc_1_CHT_2_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO, -2xta_1_ACO_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xta_1_ACO_0_holo_aligned_predicted_protein.pdb,CCO[PH](O)(O)O[PH](O)(O)OC[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O[PH](O)(O)O.Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Ca+2].[Ca+2].[Mg+2].[Mg+2], -2zcz_2_TRP_3,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zcz_2_TRP_3_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O, -2zd0_1_TRP_9,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zd0_1_TRP_9_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O, -2ze9_1_PD7_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2ze9_1_PD7_0_holo_aligned_predicted_protein.pdb,CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC.O=S(=O)([O-])CC[NH+]1CCOCC1, -3ad7_1_NAD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad7_1_NAD_0_holo_aligned_predicted_protein.pdb,CSCC(=O)[O-].Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2], -3ad9_1_NAD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad9_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2], -3ada_1_NAD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ada_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S([O-])[O-].[Zn+2], -3eca_1_ASP_3,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3eca_1_ASP_3_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O, -3gf4_1_FAD_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_FAD_1_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1, -3inr_1_GDU_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3inr_1_GDU_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1, -3jqm_1_GTP_5,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3jqm_1_GTP_5_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OCC(O)CO.OCC(O)CO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCO, -3o7j_1_2AL_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o7j_1_2AL_0_holo_aligned_predicted_protein.pdb,NC(=O)NC1=NC(=O)NC1=O, -3s6a_1_ANP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3s6a_1_ANP_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](N)(O)O)[C@@H](O)[C@H]1O, -3se5_1_ANP_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3se5_1_ANP_2_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.OCCOCCOCCOCCOCCOCCO.OCCOCCOCCOCCOCCOCCO.OCCOCCOCCOCCOCCOCCO.OCCOCCOCCOCCOC[C@@H]1O[C@H]1CO.[Mg+2].[Mg+2].[Mg+2].[Mg+2], -3ub7_1_ACM_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub7_1_ACM_1_holo_aligned_predicted_protein.pdb,CC(N)=O.CC(N)=O.O=S(=O)([O-])[O-].OCC(O)CO, -3ub9_1_NHY_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub9_1_NHY_1_holo_aligned_predicted_protein.pdb,NC(=O)NO.NC(=O)NO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCC(O)CO.OCC(O)CO, -3uni_1_SAL_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3uni_1_SAL_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2.Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C([O-])[O-].O=C([O-])[O-].O=[Mo](=O)S.O=[Mo](=O)S.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.S1[Fe]2S[Fe]12.S1[Fe]2S[Fe]12.S1[Fe]2S[Fe]12.S1[Fe]2S[Fe]12.[Ca+2].[Ca+2], -3wrb_1_GDE_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3wrb_1_GDE_0_holo_aligned_predicted_protein.pdb,O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.[Fe+2].[Fe+2], -3zec_1_ANP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zec_1_ANP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.[Mg+2], -3zjx_1_BOG_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zjx_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=P([O-])([O-])[O-], -3zzs_1_TRP_3,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zzs_1_TRP_3_holo_aligned_predicted_protein.pdb,C=O.N, -4b4v_1_L34_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4b4v_1_L34_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]1O[PH](O)(O)O.NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]1O[PH](O)(O)O.Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21.Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21.OCC(O)CO.OCC(O)CO.[Cl-], -4cdn_2_FAD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cdn_2_FAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=S(=O)([O-])[O-].O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cc(O)ccc3cc-2c(=O)[nH]1.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCOCCO.OCCOCCOCCO, -4cnl_1_CHT_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cnl_1_CHT_1_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCC(O)CO, -4fyv_1_DCP_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyv_1_DCP_2_holo_aligned_predicted_protein.pdb,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.O=P([O-])([O-])[O-].[Zn+2].[Zn+2], -4h2f_1_ADN_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4h2f_1_ADN_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Ca+2].[Cl-].[Zn+2], -4idk_1_1FE_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4idk_1_1FE_0_holo_aligned_predicted_protein.pdb,CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.[Mg+2], -4kgx_1_CTP_5,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4kgx_1_CTP_5_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O.O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O.[Zn+2].[Zn+2], -4mig_1_G3F_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mig_1_G3F_2_holo_aligned_predicted_protein.pdb,Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O.[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn], -4o0d_1_GLY_3,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0d_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH].[NaH], -4o0f_1_GLY_3,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0f_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH].[NaH].[NaH].[NaH], -4o95_1_245_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o95_1_245_0_holo_aligned_predicted_protein.pdb,CS(C)=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1ccccc1)Nc1ccnc(Cl)c1.OCC(O)CO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCOCCO.OCCOCCO, -4oal_2_245_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4oal_2_245_0_holo_aligned_predicted_protein.pdb,CS(C)=O.CS(C)=O.CS(C)=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1ccccc1)Nc1ccnc(Cl)c1, -4osx_1_GLY_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osx_1_GLY_2_holo_aligned_predicted_protein.pdb,[NaH].[NaH], -4osy_1_GLY_3,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osy_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH].[NaH], -4pfx_1_UDP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4pfx_1_UDP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1, -4phr_1_UDP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phr_1_UDP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].CC(=O)[O-].O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Mn], -4phs_1_UDP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phs_1_UDP_0_holo_aligned_predicted_protein.pdb,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1, -4qa8_1_PJZ_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4qa8_1_PJZ_0_holo_aligned_predicted_protein.pdb,CCC=CC=CC=CC=CC=CCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCC, -4rhe_1_FMN_6,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rhe_1_FMN_6_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-], -4rpm_1_HXC_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpm_1_HXC_0_holo_aligned_predicted_protein.pdb,CCCCCC(O)SC.CCCCCCO, -4tvd_1_BGC_4,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_BGC_4_holo_aligned_predicted_protein.pdb,N[C@H](CO)CC1CC(I)C(O)C(I)C1.N[C@H](CO)CC1CCC(O)C(I)C1.N[C@H](CO)CC1CCC(O)[C@@H](I)C1.N[C@H](CO)C[C@@H]1CCC(O)C(I)C1.OCCOCCO.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Ca+2], -4tvd_1_GLC_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_GLC_0_holo_aligned_predicted_protein.pdb,N[C@H](CO)CC1CC(I)C(O)C(I)C1.N[C@H](CO)CC1CCC(O)C(I)C1.N[C@H](CO)CC1CCC(O)[C@@H](I)C1.N[C@H](CO)C[C@@H]1CCC(O)C(I)C1.OCCOCCO.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Ca+2], -4u63_1_FAD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4u63_1_FAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[NH3+]C(CO)(CO)CO, -4uoc_1_NCN_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uoc_1_NCN_1_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1.O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1, -4uuw_1_AMP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uuw_1_AMP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCC(O)CO.OCC(O)CO.[Mg+2].[Mg+2], -4xdr_1_ADN_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xdr_1_ADN_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.OCCO.OCCO.OCCO.OCCO.OCCO.[Mg+2], -4xfm_1_THE_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xfm_1_THE_0_holo_aligned_predicted_protein.pdb,O=C([O-])[C@@H](O)[C@H](O)CO, -4ydx_1_TCE_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4ydx_1_TCE_0_holo_aligned_predicted_protein.pdb,O=C(O)CCP(CCC(=O)O)CCC(=O)O.O=S(=O)([O-])[O-].[Pt+2], -5b5s_1_BOG_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5b5s_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=S([O-])[O-].OCC(O)CO.OCC(O)CO.[Ca+2], -5dnc_1_ASN_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5dnc_1_ASN_2_holo_aligned_predicted_protein.pdb,OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO, -5f2t_1_PLM_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f2t_1_PLM_0_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCC(=O)O.[Mg+2], -5f52_1_ASP_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f52_1_ASP_2_holo_aligned_predicted_protein.pdb,OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCO, -5fiu_1_Y3J_3,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fiu_1_Y3J_3_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)C1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@H]1O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O, -5fxd_1_H7Y_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxd_1_H7Y_1_holo_aligned_predicted_protein.pdb,CC=Cc1ccc(O)c(OC)c1.CC=Cc1ccc(O)c(OC)c1.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.OCC(O)CO, -5fxe_1_CIY_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxe_1_CIY_1_holo_aligned_predicted_protein.pdb,COc1cc(C=CC=O)ccc1O.COc1cc(C=CC=O)ccc1O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO, -5fxf_1_BEZ_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxf_1_BEZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO, -5gqi_1_ATP_7,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5gqi_1_ATP_7_holo_aligned_predicted_protein.pdb,CC=O.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.OCCO.OCCO.OCCO.OCCO.[Cl-].[Mg+2].[Mg+2].[Mg+2], -5hhz_1_ZME_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hhz_1_ZME_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1ccn(-c2ncnc3[nH]cnc23)c1, -5hmr_1_FDZ_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hmr_1_FDZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cnns1, -5hqx_1_EDZ_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hqx_1_EDZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cnns1)Nc1ccccc1CCO, -5hw0_1_GLU_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hw0_1_GLU_2_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O, -5ida_1_BMA_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ida_1_BMA_0_holo_aligned_predicted_protein.pdb,CC(O)N[C@@H](C)CO.CC(O)N[C@@H](C)CO.OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O, -5k3o_2_ASP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k3o_2_ASP_0_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O, -5k45_2_GLU_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k45_2_GLU_1_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O, -5k4h_2_GLU_3,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k4h_2_GLU_3_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O, -5k62_1_ASN-VAL_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k62_1_ASN-VAL_0_holo_aligned_predicted_protein.pdb,CC(C)[C@H](N)CO.NC(O)C[C@H](N)CO, -5k63_1_ASN-GLY_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k63_1_ASN-GLY_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)CO.NCCO, -5k66_1_ASN-GLU_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k66_1_ASN-GLU_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)CO.N[C@H](CO)CCC(O)O, -5mh1_1_BMA_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5mh1_1_BMA_0_holo_aligned_predicted_protein.pdb,OCC(O)CO.OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.[Mg+2].[Mg+2], -5u82_2_ZN0_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5u82_2_ZN0_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].CC[SnH](CC)CC.[Br-].[Br-], -6a72_1_9UX_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6a72_1_9UX_0_holo_aligned_predicted_protein.pdb,O=[MoH2]12S[MoH2]1(=O)S2, -6ea9_1_9BG_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ea9_1_9BG_0_holo_aligned_predicted_protein.pdb,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1.Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1, -6ep5_1_ADP_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ep5_1_ADP_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O, -6etf_1_AMP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6etf_1_AMP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=[Mo](=O)([O-])[O-].OCCO.OCCO.OCCO.OCCO.[Mg+2], -6gbf_1_AMP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6gbf_1_AMP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].N[C@H](CO)C[SH2]O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.OCCO.OCCO.[Mg+2], -6n19_2_K8V_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6n19_2_K8V_0_holo_aligned_predicted_protein.pdb,O=C(O)CCCC(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1.OCCO, -6nco_1_KQP_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6nco_1_KQP_0_holo_aligned_predicted_protein.pdb,CC(C)(O)C1CCC([C@H]2CC(Cl)C[C@@H](C34(C(N)N)CC3C4)C2)CC1, -6o6y_1_ACK_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o6y_1_ACK_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21, -6o70_1_ACK_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o70_1_ACK_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21, -6pa2_1_ASP_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa2_1_ASP_2_holo_aligned_predicted_protein.pdb,OCC(O)CO, -6pa6_2_ASN_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa6_2_ASN_0_holo_aligned_predicted_protein.pdb,c1c[nH+]c[nH]1, -6paa_1_ASP_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6paa_1_ASP_2_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O, -6qkr_1_FAD_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6qkr_1_FAD_0_holo_aligned_predicted_protein.pdb,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693, -6ryz_1_SAM_2,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ryz_1_SAM_2_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.OCCO.OCCO.[Cl-].[Cl-].[Cl-], -6uqy_2_AT3_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6uqy_2_AT3_0_holo_aligned_predicted_protein.pdb,CC(=O)SCC[N+](C)(C)C.OCC(O)CO, -6ur1_2_AT3_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ur1_2_AT3_0_holo_aligned_predicted_protein.pdb,CC(=O)SCC[N+](C)(C)C.CC(=O)[O-].OCC(O)CO, -6v2a_1_ASN_3,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6v2a_1_ASN_3_holo_aligned_predicted_protein.pdb,N, -6wyz_1_DGL_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6wyz_1_DGL_1_holo_aligned_predicted_protein.pdb,N[C@H](CCC(=O)O)C(=O)O.N[C@H](CCC(=O)O)C(=O)O.N[C@H](CCC(=O)O)C(=O)O.N[C@H](CCC(=O)O)C(=O)O, -6xb3_3_9BG_1,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xb3_3_9BG_1_holo_aligned_predicted_protein.pdb,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1.Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1, -6xug_1_O1Q_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xug_1_O1Q_0_holo_aligned_predicted_protein.pdb,Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1.Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2], -6yao_1_OJ2_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yao_1_OJ2_0_holo_aligned_predicted_protein.pdb,CS(C)=O.CS(C)=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cccc(OC(F)(F)F)c1)Nc1ccccc1CCO.OCCO.OCCO.OCCO.OCCO, -6yap_1_OHZ_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yap_1_OHZ_0_holo_aligned_predicted_protein.pdb,CS(C)=O.CS(C)=O.CS(C)=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO.OCCO.OCCO.OCCO.OCCO, -6yaq_1_OHZ_0,/bml/acmwhb/Repositories/Lab_Repositories/PoseBench-Public-AF3/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yaq_1_OHZ_0_holo_aligned_predicted_protein.pdb,CC(C)O.CC(C)O.CC(C)O.CC(C)O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCOCCO.OCCOCCO.OCCOCCO, +5u82_2_ZN0_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5u82_2_ZN0_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].CC[SnH](CC)CC.[Br-].[Br-], +5k45_2_GLU_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k45_2_GLU_1_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O, +6n19_2_K8V_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6n19_2_K8V_0_holo_aligned_predicted_protein.pdb,O=C(O)CCCC(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1.OCCO, +6paa_1_ASP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6paa_1_ASP_2_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O, +4kgx_1_CTP_5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4kgx_1_CTP_5_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O.O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O.[Zn+2].[Zn+2], +1sij_1_PCD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1sij_1_PCD_0_holo_aligned_predicted_protein.pdb,NC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@H]4NC5NC(N)NC(O)C5N[C@H]4[C@@H]4S[Mo](O)(O)SC43)[C@@H](O)[C@H]2O)C(O)N1.S1[Fe]2S[Fe]12.S1[Fe]2S[Fe]12.[Cl-].[Cl-].[Cl-].[Mg+2].[Mg+2].[O-][As]([O-])[O-], +4phs_1_UDP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phs_1_UDP_0_holo_aligned_predicted_protein.pdb,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1, +1tkg_1_SSA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tkg_1_SSA_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O, +5k63_1_ASN-GLY_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k63_1_ASN-GLY_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)CO.NCCO, +1u8u_1_OCA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1u8u_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(=O)O.O=S(=O)([O-])[O-].OCC(O)CO.OCC(O)CO.OCC(O)CO.c1c[nH]cn1, +5mh1_1_BMA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5mh1_1_BMA_0_holo_aligned_predicted_protein.pdb,OCC(O)CO.OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.[Mg+2].[Mg+2], +1v2g_1_OCA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v2g_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(=O)O.O=S(=O)([O-])[O-].c1c[nH+]c[nH]1, +4o0d_1_GLY_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0d_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH].[NaH], +5hqx_1_EDZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hqx_1_EDZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cnns1)Nc1ccccc1CCO, +2v7u_1_SAM_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7u_1_SAM_2_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Cl-].[Cl-].[Cl-], +4fyv_1_DCP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyv_1_DCP_2_holo_aligned_predicted_protein.pdb,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.O=P([O-])([O-])[O-].[Zn+2].[Zn+2], +4pfx_1_UDP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4pfx_1_UDP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1, +4uoc_1_NCN_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uoc_1_NCN_1_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1.O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1, +3o7j_1_2AL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o7j_1_2AL_0_holo_aligned_predicted_protein.pdb,NC(=O)NC1=NC(=O)NC1=O, +5k3o_2_ASP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k3o_2_ASP_0_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O, +3se5_1_ANP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3se5_1_ANP_2_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.OCCOCCOCCOCCOCCOCCO.OCCOCCOCCOCCOCCOCCO.OCCOCCOCCOCCOCCOCCO.OCCOCCOCCOCCOC[C@@H]1O[C@H]1CO.[Mg+2].[Mg+2].[Mg+2].[Mg+2], +5fxd_1_H7Y_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxd_1_H7Y_1_holo_aligned_predicted_protein.pdb,CC=Cc1ccc(O)c(OC)c1.CC=Cc1ccc(O)c(OC)c1.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.OCC(O)CO, +4cdn_2_FAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cdn_2_FAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=S(=O)([O-])[O-].O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cc(O)ccc3cc-2c(=O)[nH]1.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCOCCO.OCCOCCOCCO, +6pa6_2_ASN_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa6_2_ASN_0_holo_aligned_predicted_protein.pdb,c1c[nH+]c[nH]1, +4tvd_1_GLC_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_GLC_0_holo_aligned_predicted_protein.pdb,N[C@H](CO)CC1CC(I)C(O)C(I)C1.N[C@H](CO)CC1CCC(O)C(I)C1.N[C@H](CO)CC1CCC(O)[C@@H](I)C1.N[C@H](CO)C[C@@H]1CCC(O)C(I)C1.OCCOCCO.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Ca+2], +6yap_1_OHZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yap_1_OHZ_0_holo_aligned_predicted_protein.pdb,CS(C)=O.CS(C)=O.CS(C)=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO.OCCO.OCCO.OCCO.OCCO, +5gqi_1_ATP_7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5gqi_1_ATP_7_holo_aligned_predicted_protein.pdb,CC=O.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.OCCO.OCCO.OCCO.OCCO.[Cl-].[Mg+2].[Mg+2].[Mg+2], +6etf_1_AMP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6etf_1_AMP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=[Mo](=O)([O-])[O-].OCCO.OCCO.OCCO.OCCO.[Mg+2], +6o70_1_ACK_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o70_1_ACK_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21, +3ad7_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad7_1_NAD_0_holo_aligned_predicted_protein.pdb,CSCC(=O)[O-].Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2], +4cnl_1_CHT_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cnl_1_CHT_1_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCC(O)CO, +2gag_1_FOA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_FOA_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=C(O)c1ccco1.O=C(O)c1ccco1.O=S([O-])[O-].OCC(O)CO.[Zn+2], +6ur1_2_AT3_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ur1_2_AT3_0_holo_aligned_predicted_protein.pdb,CC(=O)SCC[N+](C)(C)C.CC(=O)[O-].OCC(O)CO, +3gf4_1_FAD_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_FAD_1_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1, +3ub7_1_ACM_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub7_1_ACM_1_holo_aligned_predicted_protein.pdb,CC(N)=O.CC(N)=O.O=S(=O)([O-])[O-].OCC(O)CO, +4idk_1_1FE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4idk_1_1FE_0_holo_aligned_predicted_protein.pdb,CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.[Mg+2], +6yaq_1_OHZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yaq_1_OHZ_0_holo_aligned_predicted_protein.pdb,CC(C)O.CC(C)O.CC(C)O.CC(C)O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCOCCO.OCCOCCO.OCCOCCO, +3ad9_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad9_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Zn+2], +2hs3_1_FGR_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hs3_1_FGR_0_holo_aligned_predicted_protein.pdb,O=CNCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=P([O-])([O-])[O-], +6nco_1_KQP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6nco_1_KQP_0_holo_aligned_predicted_protein.pdb,CC(C)(O)C1CCC([C@H]2CC(Cl)C[C@@H](C34(C(N)N)CC3C4)C2)CC1, +2vdf_1_OCT_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vdf_1_OCT_0_holo_aligned_predicted_protein.pdb,CCCCCCCC.O=S(=O)([O-])[O-], +4uuw_1_AMP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uuw_1_AMP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCC(O)CO.OCC(O)CO.[Mg+2].[Mg+2], +2q37_1_3AL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q37_1_3AL_0_holo_aligned_predicted_protein.pdb,NC(=O)N[C@H]1NC(=O)NC1=O, +5k62_1_ASN-VAL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k62_1_ASN-VAL_0_holo_aligned_predicted_protein.pdb,CC(C)[C@H](N)CO.NC(O)C[C@H](N)CO, +3inr_1_GDU_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3inr_1_GDU_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1, +2v7v_1_5FD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7v_1_5FD_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O, +1hg0_1_SIN_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1hg0_1_SIN_1_holo_aligned_predicted_protein.pdb,O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O, +2ze9_1_PD7_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2ze9_1_PD7_0_holo_aligned_predicted_protein.pdb,CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC.O=S(=O)([O-])CC[NH+]1CCOCC1, +4phr_1_UDP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phr_1_UDP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].CC(=O)[O-].O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Mn], +2zd0_1_TRP_9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zd0_1_TRP_9_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O, +4o0f_1_GLY_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0f_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH].[NaH].[NaH].[NaH], +5f2t_1_PLM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f2t_1_PLM_0_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCC(=O)O.[Mg+2], +5b5s_1_BOG_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5b5s_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=S([O-])[O-].OCC(O)CO.OCC(O)CO.[Ca+2], +5hmr_1_FDZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hmr_1_FDZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cnns1, +2wwc_1_CHT_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wwc_1_CHT_2_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO, +3zzs_1_TRP_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zzs_1_TRP_3_holo_aligned_predicted_protein.pdb,C=O.N, +4b4v_1_L34_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4b4v_1_L34_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]1O[PH](O)(O)O.NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]1O[PH](O)(O)O.Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21.Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21.OCC(O)CO.OCC(O)CO.[Cl-], +3zjx_1_BOG_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zjx_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=P([O-])([O-])[O-], +5fxf_1_BEZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxf_1_BEZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO, +6uqy_2_AT3_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6uqy_2_AT3_0_holo_aligned_predicted_protein.pdb,CC(=O)SCC[N+](C)(C)C.OCC(O)CO, +5hhz_1_ZME_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hhz_1_ZME_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1ccn(-c2ncnc3[nH]cnc23)c1, +6wyz_1_DGL_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6wyz_1_DGL_1_holo_aligned_predicted_protein.pdb,N[C@H](CCC(=O)O)C(=O)O.N[C@H](CCC(=O)O)C(=O)O.N[C@H](CCC(=O)O)C(=O)O.N[C@H](CCC(=O)O)C(=O)O, +4xdr_1_ADN_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xdr_1_ADN_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.OCCO.OCCO.OCCO.OCCO.OCCO.[Mg+2], +3ub9_1_NHY_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub9_1_NHY_1_holo_aligned_predicted_protein.pdb,NC(=O)NO.NC(=O)NO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].OCC(O)CO.OCC(O)CO, +4rpm_1_HXC_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpm_1_HXC_0_holo_aligned_predicted_protein.pdb,CCCCCC(O)SC.CCCCCCO, +4tvd_1_BGC_4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_BGC_4_holo_aligned_predicted_protein.pdb,N[C@H](CO)CC1CC(I)C(O)C(I)C1.N[C@H](CO)CC1CCC(O)C(I)C1.N[C@H](CO)CC1CCC(O)[C@@H](I)C1.N[C@H](CO)C[C@@H]1CCC(O)C(I)C1.OCCOCCO.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Ca+2], +4osy_1_GLY_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osy_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH].[NaH], +1qaw_1_TRP_7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1qaw_1_TRP_7_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O, +3ada_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ada_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S([O-])[O-].[Zn+2], +2v7t_1_SAH_4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7t_1_SAH_4_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.[Cl-].[Cl-].[Cl-], +6gbf_1_AMP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6gbf_1_AMP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].N[C@H](CO)C[SH2]O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.OCCO.OCCO.[Mg+2], +5hw0_1_GLU_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hw0_1_GLU_2_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O, +4xfm_1_THE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xfm_1_THE_0_holo_aligned_predicted_protein.pdb,O=C([O-])[C@@H](O)[C@H](O)CO, +3s6a_1_ANP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3s6a_1_ANP_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](N)(O)O)[C@@H](O)[C@H]1O, +5k4h_2_GLU_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k4h_2_GLU_3_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O, +6ep5_1_ADP_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ep5_1_ADP_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O, +6xug_1_O1Q_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xug_1_O1Q_0_holo_aligned_predicted_protein.pdb,Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1.Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2], +2gf3_2_FOA_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gf3_2_FOA_1_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(O)c1ccco1.O=C(O)c1ccco1.O=P([O-])([O-])[O-].OCC(O)CO.[Cl-], +2xta_1_ACO_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xta_1_ACO_0_holo_aligned_predicted_protein.pdb,CCO[PH](O)(O)O[PH](O)(O)OC[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O[PH](O)(O)O.Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Ca+2].[Ca+2].[Mg+2].[Mg+2], +2v7w_1_5FD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7w_1_5FD_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O, +2gag_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=C(O)c1ccco1.O=C(O)c1ccco1.O=S([O-])[O-].OCC(O)CO.[Zn+2], +1o72_2_PC_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1o72_2_PC_0_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCOP(=O)(O)O, +4u63_1_FAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4u63_1_FAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[NH3+]C(CO)(CO)CO, +6a72_1_9UX_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6a72_1_9UX_0_holo_aligned_predicted_protein.pdb,O=[MoH2]12S[MoH2]1(=O)S2, +4rhe_1_FMN_6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rhe_1_FMN_6_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-], +3wrb_1_GDE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3wrb_1_GDE_0_holo_aligned_predicted_protein.pdb,O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.[Fe+2].[Fe+2], +5fxe_1_CIY_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxe_1_CIY_1_holo_aligned_predicted_protein.pdb,COc1cc(C=CC=O)ccc1O.COc1cc(C=CC=O)ccc1O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO, +2r4e_1_13P_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2r4e_1_13P_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(CO)COP(=O)(O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=S(=O)(O)CCCNC(CO)(CO)CO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.c1c[nH+]c[nH]1, +2wr8_1_SAH_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wr8_1_SAH_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O, +2vfu_1_MTL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vfu_1_MTL_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO, +4oal_2_245_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4oal_2_245_0_holo_aligned_predicted_protein.pdb,CS(C)=O.CS(C)=O.CS(C)=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1ccccc1)Nc1ccnc(Cl)c1, +3uni_1_SAL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3uni_1_SAL_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2.Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.O=C([O-])[O-].O=C([O-])[O-].O=[Mo](=O)S.O=[Mo](=O)S.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.S1[Fe]2S[Fe]12.S1[Fe]2S[Fe]12.S1[Fe]2S[Fe]12.S1[Fe]2S[Fe]12.[Ca+2].[Ca+2], +6pa2_1_ASP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa2_1_ASP_2_holo_aligned_predicted_protein.pdb,OCC(O)CO, +4osx_1_GLY_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osx_1_GLY_2_holo_aligned_predicted_protein.pdb,[NaH].[NaH], +3eca_1_ASP_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3eca_1_ASP_3_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O, +6ea9_1_9BG_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ea9_1_9BG_0_holo_aligned_predicted_protein.pdb,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1.Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1, +1pj2_1_FUM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1pj2_1_FUM_0_holo_aligned_predicted_protein.pdb,NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C[C@H](O)C(=O)O.O=C(O)C[C@H](O)C(=O)O.O=C(O)C[C@H](O)C(=O)O.O=C(O)C[C@H](O)C(=O)O.[Mn].[Mn].[Mn].[Mn], +6xb3_3_9BG_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xb3_3_9BG_1_holo_aligned_predicted_protein.pdb,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1.Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1, +6v2a_1_ASN_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6v2a_1_ASN_3_holo_aligned_predicted_protein.pdb,N, +3zec_1_ANP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zec_1_ANP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O.[Mg+2], +2zcz_2_TRP_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zcz_2_TRP_3_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O, +5ida_1_BMA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ida_1_BMA_0_holo_aligned_predicted_protein.pdb,CC(O)N[C@@H](C)CO.CC(O)N[C@@H](C)CO.OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O, +5k66_1_ASN-GLU_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k66_1_ASN-GLU_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)CO.N[C@H](CO)CCC(O)O, +1rqp_1_SAM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1rqp_1_SAM_0_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O, +2q6k_1_ADN_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q6k_1_ADN_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.OCCOCCO.OCCOCCO, +6yao_1_OJ2_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yao_1_OJ2_0_holo_aligned_predicted_protein.pdb,CS(C)=O.CS(C)=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1cccc(OC(F)(F)F)c1)Nc1ccccc1CCO.OCCO.OCCO.OCCO.OCCO, +5fiu_1_Y3J_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fiu_1_Y3J_3_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)C1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@H]1O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O, +6qkr_1_FAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6qkr_1_FAD_0_holo_aligned_predicted_protein.pdb,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693, +1uf5_1_CDT_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1uf5_1_CDT_0_holo_aligned_predicted_protein.pdb,CSCC[C@@H](NC(N)=O)C(=O)O.CSCC[C@@H](NC(N)=O)C(=O)O.OCCO, +3jqm_1_GTP_5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3jqm_1_GTP_5_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OCC(O)CO.OCC(O)CO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCO, +5dnc_1_ASN_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5dnc_1_ASN_2_holo_aligned_predicted_protein.pdb,OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO, +4h2f_1_ADN_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4h2f_1_ADN_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.[Ca+2].[Cl-].[Zn+2], +5f52_1_ASP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f52_1_ASP_2_holo_aligned_predicted_protein.pdb,OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCO.OCCOCCO, +4mig_1_G3F_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mig_1_G3F_2_holo_aligned_predicted_protein.pdb,Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O.[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn].[Mn], +1tke_1_SER_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tke_1_SER_0_holo_aligned_predicted_protein.pdb,N[C@@H](CO)C(=O)O, +6ryz_1_SAM_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ryz_1_SAM_2_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.OCCO.OCCO.[Cl-].[Cl-].[Cl-], +4o95_1_245_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o95_1_245_0_holo_aligned_predicted_protein.pdb,CS(C)=O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.O=C(Nc1ccccc1)Nc1ccnc(Cl)c1.OCC(O)CO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCOCCO.OCCOCCO, +2gah_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gah_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.O=C(O)c1ccco1.[Zn+2], +6o6y_1_ACK_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o6y_1_ACK_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21, +4ydx_1_TCE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4ydx_1_TCE_0_holo_aligned_predicted_protein.pdb,O=C(O)CCP(CCC(=O)O)CCC(=O)O.O=S(=O)([O-])[O-].[Pt+2], +4qa8_1_PJZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4qa8_1_PJZ_0_holo_aligned_predicted_protein.pdb,CCC=CC=CC=CC=CC=CCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCC, +2hk9_1_SKM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hk9_1_SKM_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O.O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1, diff --git a/forks/FlowDock/inference/flowdock_dockgen_inputs.csv b/forks/FlowDock/inference/flowdock_dockgen_inputs.csv new file mode 100644 index 00000000..d813da77 --- /dev/null +++ b/forks/FlowDock/inference/flowdock_dockgen_inputs.csv @@ -0,0 +1,123 @@ +id,input_receptor,input_ligand,input_template +5u82_2_ZN0_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5u82_2_ZN0_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC[SnH](CC)CC|[Br-]|[Br-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5u82_2_ZN0_0_holo_aligned_predicted_protein.pdb +5k45_2_GLU_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k45_2_GLU_1_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k45_2_GLU_1_holo_aligned_predicted_protein.pdb +6n19_2_K8V_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6n19_2_K8V_0_holo_aligned_predicted_protein.pdb,O=C(O)CCCC(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6n19_2_K8V_0_holo_aligned_predicted_protein.pdb +6paa_1_ASP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6paa_1_ASP_2_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6paa_1_ASP_2_holo_aligned_predicted_protein.pdb +4kgx_1_CTP_5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4kgx_1_CTP_5_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O|O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4kgx_1_CTP_5_holo_aligned_predicted_protein.pdb +1sij_1_PCD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1sij_1_PCD_0_holo_aligned_predicted_protein.pdb,NC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@H]4NC5NC(N)NC(O)C5N[C@H]4[C@@H]4S[Mo](O)(O)SC43)[C@@H](O)[C@H]2O)C(O)N1|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|[Cl-]|[Cl-]|[Cl-]|[Mg+2]|[Mg+2]|[O-][As]([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1sij_1_PCD_0_holo_aligned_predicted_protein.pdb +4phs_1_UDP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phs_1_UDP_0_holo_aligned_predicted_protein.pdb,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phs_1_UDP_0_holo_aligned_predicted_protein.pdb +1tkg_1_SSA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tkg_1_SSA_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tkg_1_SSA_0_holo_aligned_predicted_protein.pdb +5k63_1_ASN-GLY_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k63_1_ASN-GLY_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)CO|NCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k63_1_ASN-GLY_0_holo_aligned_predicted_protein.pdb +1u8u_1_OCA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1u8u_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(=O)O|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|c1c[nH]cn1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1u8u_1_OCA_0_holo_aligned_predicted_protein.pdb +5mh1_1_BMA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5mh1_1_BMA_0_holo_aligned_predicted_protein.pdb,OCC(O)CO|OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5mh1_1_BMA_0_holo_aligned_predicted_protein.pdb +1v2g_1_OCA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v2g_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(=O)O|O=S(=O)([O-])[O-]|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v2g_1_OCA_0_holo_aligned_predicted_protein.pdb +4o0d_1_GLY_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0d_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH]|[NaH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0d_1_GLY_3_holo_aligned_predicted_protein.pdb +5hqx_1_EDZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hqx_1_EDZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cnns1)Nc1ccccc1CCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hqx_1_EDZ_0_holo_aligned_predicted_protein.pdb +2v7u_1_SAM_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7u_1_SAM_2_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7u_1_SAM_2_holo_aligned_predicted_protein.pdb +4fyv_1_DCP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyv_1_DCP_2_holo_aligned_predicted_protein.pdb,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1|Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1|O=P([O-])([O-])[O-]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyv_1_DCP_2_holo_aligned_predicted_protein.pdb +4pfx_1_UDP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4pfx_1_UDP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4pfx_1_UDP_0_holo_aligned_predicted_protein.pdb +4uoc_1_NCN_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uoc_1_NCN_1_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1|O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uoc_1_NCN_1_holo_aligned_predicted_protein.pdb +3o7j_1_2AL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o7j_1_2AL_0_holo_aligned_predicted_protein.pdb,NC(=O)NC1=NC(=O)NC1=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o7j_1_2AL_0_holo_aligned_predicted_protein.pdb +5k3o_2_ASP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k3o_2_ASP_0_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k3o_2_ASP_0_holo_aligned_predicted_protein.pdb +3se5_1_ANP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3se5_1_ANP_2_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|OCCOCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO|OCCOCCOCCOCCOC[C@@H]1O[C@H]1CO|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3se5_1_ANP_2_holo_aligned_predicted_protein.pdb +5fxd_1_H7Y_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxd_1_H7Y_1_holo_aligned_predicted_protein.pdb,CC=Cc1ccc(O)c(OC)c1|CC=Cc1ccc(O)c(OC)c1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxd_1_H7Y_1_holo_aligned_predicted_protein.pdb +4cdn_2_FAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cdn_2_FAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=S(=O)([O-])[O-]|O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cc(O)ccc3cc-2c(=O)[nH]1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCOCCO|OCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cdn_2_FAD_0_holo_aligned_predicted_protein.pdb +6pa6_2_ASN_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa6_2_ASN_0_holo_aligned_predicted_protein.pdb,c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa6_2_ASN_0_holo_aligned_predicted_protein.pdb +4tvd_1_GLC_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_GLC_0_holo_aligned_predicted_protein.pdb,N[C@H](CO)CC1CC(I)C(O)C(I)C1|N[C@H](CO)CC1CCC(O)C(I)C1|N[C@H](CO)CC1CCC(O)[C@@H](I)C1|N[C@H](CO)C[C@@H]1CCC(O)C(I)C1|OCCOCCO|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_GLC_0_holo_aligned_predicted_protein.pdb +6yap_1_OHZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yap_1_OHZ_0_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yap_1_OHZ_0_holo_aligned_predicted_protein.pdb +5gqi_1_ATP_7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5gqi_1_ATP_7_holo_aligned_predicted_protein.pdb,CC=O|Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5gqi_1_ATP_7_holo_aligned_predicted_protein.pdb +6etf_1_AMP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6etf_1_AMP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O|O=[Mo](=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6etf_1_AMP_0_holo_aligned_predicted_protein.pdb +6o70_1_ACK_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o70_1_ACK_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o70_1_ACK_1_holo_aligned_predicted_protein.pdb +3ad7_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad7_1_NAD_0_holo_aligned_predicted_protein.pdb,CSCC(=O)[O-]|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad7_1_NAD_0_holo_aligned_predicted_protein.pdb +4cnl_1_CHT_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cnl_1_CHT_1_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cnl_1_CHT_1_holo_aligned_predicted_protein.pdb +2gag_1_FOA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_FOA_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=C(O)c1ccco1|O=C(O)c1ccco1|O=S([O-])[O-]|OCC(O)CO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_FOA_0_holo_aligned_predicted_protein.pdb +6ur1_2_AT3_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ur1_2_AT3_0_holo_aligned_predicted_protein.pdb,CC(=O)SCC[N+](C)(C)C|CC(=O)[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ur1_2_AT3_0_holo_aligned_predicted_protein.pdb +3gf4_1_FAD_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_FAD_1_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_FAD_1_holo_aligned_predicted_protein.pdb +3ub7_1_ACM_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub7_1_ACM_1_holo_aligned_predicted_protein.pdb,CC(N)=O|CC(N)=O|O=S(=O)([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub7_1_ACM_1_holo_aligned_predicted_protein.pdb +4idk_1_1FE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4idk_1_1FE_0_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1|NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4idk_1_1FE_0_holo_aligned_predicted_protein.pdb +6yaq_1_OHZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yaq_1_OHZ_0_holo_aligned_predicted_protein.pdb,CC(C)O|CC(C)O|CC(C)O|CC(C)O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yaq_1_OHZ_0_holo_aligned_predicted_protein.pdb +3ad9_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad9_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad9_1_NAD_0_holo_aligned_predicted_protein.pdb +2hs3_1_FGR_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hs3_1_FGR_0_holo_aligned_predicted_protein.pdb,O=CNCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hs3_1_FGR_0_holo_aligned_predicted_protein.pdb +6nco_1_KQP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6nco_1_KQP_0_holo_aligned_predicted_protein.pdb,CC(C)(O)C1CCC([C@H]2CC(Cl)C[C@@H](C34(C(N)N)CC3C4)C2)CC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6nco_1_KQP_0_holo_aligned_predicted_protein.pdb +2vdf_1_OCT_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vdf_1_OCT_0_holo_aligned_predicted_protein.pdb,CCCCCCCC|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vdf_1_OCT_0_holo_aligned_predicted_protein.pdb +4uuw_1_AMP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uuw_1_AMP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uuw_1_AMP_0_holo_aligned_predicted_protein.pdb +2q37_1_3AL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q37_1_3AL_0_holo_aligned_predicted_protein.pdb,NC(=O)N[C@H]1NC(=O)NC1=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q37_1_3AL_0_holo_aligned_predicted_protein.pdb +5k62_1_ASN-VAL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k62_1_ASN-VAL_0_holo_aligned_predicted_protein.pdb,CC(C)[C@H](N)CO|NC(O)C[C@H](N)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k62_1_ASN-VAL_0_holo_aligned_predicted_protein.pdb +3inr_1_GDU_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3inr_1_GDU_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3inr_1_GDU_0_holo_aligned_predicted_protein.pdb +2v7v_1_5FD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7v_1_5FD_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7v_1_5FD_0_holo_aligned_predicted_protein.pdb +1hg0_1_SIN_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1hg0_1_SIN_1_holo_aligned_predicted_protein.pdb,O=C(O)CCC(=O)O|O=C(O)CCC(=O)O|O=C(O)CCC(=O)O|O=C(O)CCC(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1hg0_1_SIN_1_holo_aligned_predicted_protein.pdb +2ze9_1_PD7_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2ze9_1_PD7_0_holo_aligned_predicted_protein.pdb,CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC|O=S(=O)([O-])CC[NH+]1CCOCC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2ze9_1_PD7_0_holo_aligned_predicted_protein.pdb +4phr_1_UDP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phr_1_UDP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|[Mn],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phr_1_UDP_0_holo_aligned_predicted_protein.pdb +2zd0_1_TRP_9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zd0_1_TRP_9_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zd0_1_TRP_9_holo_aligned_predicted_protein.pdb +4o0f_1_GLY_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0f_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH]|[NaH]|[NaH]|[NaH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0f_1_GLY_3_holo_aligned_predicted_protein.pdb +5f2t_1_PLM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f2t_1_PLM_0_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCC(=O)O|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f2t_1_PLM_0_holo_aligned_predicted_protein.pdb +5b5s_1_BOG_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5b5s_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|O=S([O-])[O-]|OCC(O)CO|OCC(O)CO|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5b5s_1_BOG_0_holo_aligned_predicted_protein.pdb +5hmr_1_FDZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hmr_1_FDZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cnns1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hmr_1_FDZ_0_holo_aligned_predicted_protein.pdb +2wwc_1_CHT_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wwc_1_CHT_2_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wwc_1_CHT_2_holo_aligned_predicted_protein.pdb +3zzs_1_TRP_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zzs_1_TRP_3_holo_aligned_predicted_protein.pdb,C=O|N,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zzs_1_TRP_3_holo_aligned_predicted_protein.pdb +4b4v_1_L34_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4b4v_1_L34_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]1O[PH](O)(O)O|NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]1O[PH](O)(O)O|Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21|Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21|OCC(O)CO|OCC(O)CO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4b4v_1_L34_0_holo_aligned_predicted_protein.pdb +3zjx_1_BOG_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zjx_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zjx_1_BOG_0_holo_aligned_predicted_protein.pdb +5fxf_1_BEZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxf_1_BEZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)c1ccccc1|O=C(O)c1ccccc1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxf_1_BEZ_0_holo_aligned_predicted_protein.pdb +6uqy_2_AT3_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6uqy_2_AT3_0_holo_aligned_predicted_protein.pdb,CC(=O)SCC[N+](C)(C)C|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6uqy_2_AT3_0_holo_aligned_predicted_protein.pdb +5hhz_1_ZME_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hhz_1_ZME_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1ccn(-c2ncnc3[nH]cnc23)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hhz_1_ZME_0_holo_aligned_predicted_protein.pdb +6wyz_1_DGL_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6wyz_1_DGL_1_holo_aligned_predicted_protein.pdb,N[C@H](CCC(=O)O)C(=O)O|N[C@H](CCC(=O)O)C(=O)O|N[C@H](CCC(=O)O)C(=O)O|N[C@H](CCC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6wyz_1_DGL_1_holo_aligned_predicted_protein.pdb +4xdr_1_ADN_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xdr_1_ADN_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O|OCCO|OCCO|OCCO|OCCO|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xdr_1_ADN_0_holo_aligned_predicted_protein.pdb +3ub9_1_NHY_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub9_1_NHY_1_holo_aligned_predicted_protein.pdb,NC(=O)NO|NC(=O)NO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub9_1_NHY_1_holo_aligned_predicted_protein.pdb +4rpm_1_HXC_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpm_1_HXC_0_holo_aligned_predicted_protein.pdb,CCCCCC(O)SC|CCCCCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpm_1_HXC_0_holo_aligned_predicted_protein.pdb +4tvd_1_BGC_4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_BGC_4_holo_aligned_predicted_protein.pdb,N[C@H](CO)CC1CC(I)C(O)C(I)C1|N[C@H](CO)CC1CCC(O)C(I)C1|N[C@H](CO)CC1CCC(O)[C@@H](I)C1|N[C@H](CO)C[C@@H]1CCC(O)C(I)C1|OCCOCCO|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_BGC_4_holo_aligned_predicted_protein.pdb +4osy_1_GLY_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osy_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH]|[NaH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osy_1_GLY_3_holo_aligned_predicted_protein.pdb +1qaw_1_TRP_7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1qaw_1_TRP_7_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1qaw_1_TRP_7_holo_aligned_predicted_protein.pdb +3ada_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ada_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S([O-])[O-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ada_1_NAD_0_holo_aligned_predicted_protein.pdb +2v7t_1_SAH_4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7t_1_SAH_4_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7t_1_SAH_4_holo_aligned_predicted_protein.pdb +6gbf_1_AMP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6gbf_1_AMP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|N[C@H](CO)C[SH2]O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6gbf_1_AMP_0_holo_aligned_predicted_protein.pdb +5hw0_1_GLU_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hw0_1_GLU_2_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hw0_1_GLU_2_holo_aligned_predicted_protein.pdb +4xfm_1_THE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xfm_1_THE_0_holo_aligned_predicted_protein.pdb,O=C([O-])[C@@H](O)[C@H](O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xfm_1_THE_0_holo_aligned_predicted_protein.pdb +3s6a_1_ANP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3s6a_1_ANP_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](N)(O)O)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3s6a_1_ANP_0_holo_aligned_predicted_protein.pdb +5k4h_2_GLU_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k4h_2_GLU_3_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k4h_2_GLU_3_holo_aligned_predicted_protein.pdb +6ep5_1_ADP_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ep5_1_ADP_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ep5_1_ADP_1_holo_aligned_predicted_protein.pdb +6xug_1_O1Q_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xug_1_O1Q_0_holo_aligned_predicted_protein.pdb,Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1|Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|[Ca+2]|[Ca+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xug_1_O1Q_0_holo_aligned_predicted_protein.pdb +2gf3_2_FOA_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gf3_2_FOA_1_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)c1ccco1|O=C(O)c1ccco1|O=P([O-])([O-])[O-]|OCC(O)CO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gf3_2_FOA_1_holo_aligned_predicted_protein.pdb +2xta_1_ACO_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xta_1_ACO_0_holo_aligned_predicted_protein.pdb,CCO[PH](O)(O)O[PH](O)(O)OC[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O[PH](O)(O)O|Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|[Ca+2]|[Ca+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xta_1_ACO_0_holo_aligned_predicted_protein.pdb +2v7w_1_5FD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7w_1_5FD_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7w_1_5FD_0_holo_aligned_predicted_protein.pdb +2gag_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=C(O)c1ccco1|O=C(O)c1ccco1|O=S([O-])[O-]|OCC(O)CO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_NAD_0_holo_aligned_predicted_protein.pdb +1o72_2_PC_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1o72_2_PC_0_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCOP(=O)(O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1o72_2_PC_0_holo_aligned_predicted_protein.pdb +4u63_1_FAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4u63_1_FAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4u63_1_FAD_0_holo_aligned_predicted_protein.pdb +6a72_1_9UX_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6a72_1_9UX_0_holo_aligned_predicted_protein.pdb,O=[MoH2]12S[MoH2]1(=O)S2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6a72_1_9UX_0_holo_aligned_predicted_protein.pdb +4rhe_1_FMN_6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rhe_1_FMN_6_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rhe_1_FMN_6_holo_aligned_predicted_protein.pdb +3wrb_1_GDE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3wrb_1_GDE_0_holo_aligned_predicted_protein.pdb,O=C(O)c1cc(O)c(O)c(O)c1|O=C(O)c1cc(O)c(O)c(O)c1|[Fe+2]|[Fe+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3wrb_1_GDE_0_holo_aligned_predicted_protein.pdb +5fxe_1_CIY_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxe_1_CIY_1_holo_aligned_predicted_protein.pdb,COc1cc(C=CC=O)ccc1O|COc1cc(C=CC=O)ccc1O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxe_1_CIY_1_holo_aligned_predicted_protein.pdb +2r4e_1_13P_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2r4e_1_13P_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(CO)COP(=O)(O)O|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=S(=O)(O)CCCNC(CO)(CO)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2r4e_1_13P_0_holo_aligned_predicted_protein.pdb +2wr8_1_SAH_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wr8_1_SAH_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wr8_1_SAH_1_holo_aligned_predicted_protein.pdb +2vfu_1_MTL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vfu_1_MTL_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vfu_1_MTL_0_holo_aligned_predicted_protein.pdb +4oal_2_245_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4oal_2_245_0_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4oal_2_245_0_holo_aligned_predicted_protein.pdb +3uni_1_SAL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3uni_1_SAL_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2|Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2|O=C(O)c1ccccc1O|O=C(O)c1ccccc1O|O=C([O-])[O-]|O=C([O-])[O-]|O=[Mo](=O)S|O=[Mo](=O)S|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3uni_1_SAL_0_holo_aligned_predicted_protein.pdb +6pa2_1_ASP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa2_1_ASP_2_holo_aligned_predicted_protein.pdb,OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa2_1_ASP_2_holo_aligned_predicted_protein.pdb +4osx_1_GLY_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osx_1_GLY_2_holo_aligned_predicted_protein.pdb,[NaH]|[NaH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osx_1_GLY_2_holo_aligned_predicted_protein.pdb +3eca_1_ASP_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3eca_1_ASP_3_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3eca_1_ASP_3_holo_aligned_predicted_protein.pdb +6ea9_1_9BG_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ea9_1_9BG_0_holo_aligned_predicted_protein.pdb,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1|Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ea9_1_9BG_0_holo_aligned_predicted_protein.pdb +1pj2_1_FUM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1pj2_1_FUM_0_holo_aligned_predicted_protein.pdb,NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|O=C(O)C=CC(=O)O|O=C(O)C=CC(=O)O|O=C(O)C=CC(=O)O|O=C(O)C=CC(=O)O|O=C(O)C[C@H](O)C(=O)O|O=C(O)C[C@H](O)C(=O)O|O=C(O)C[C@H](O)C(=O)O|O=C(O)C[C@H](O)C(=O)O|[Mn]|[Mn]|[Mn]|[Mn],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1pj2_1_FUM_0_holo_aligned_predicted_protein.pdb +6xb3_3_9BG_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xb3_3_9BG_1_holo_aligned_predicted_protein.pdb,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1|Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xb3_3_9BG_1_holo_aligned_predicted_protein.pdb +6v2a_1_ASN_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6v2a_1_ASN_3_holo_aligned_predicted_protein.pdb,N,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6v2a_1_ASN_3_holo_aligned_predicted_protein.pdb +3zec_1_ANP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zec_1_ANP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zec_1_ANP_0_holo_aligned_predicted_protein.pdb +2zcz_2_TRP_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zcz_2_TRP_3_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zcz_2_TRP_3_holo_aligned_predicted_protein.pdb +5ida_1_BMA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ida_1_BMA_0_holo_aligned_predicted_protein.pdb,CC(O)N[C@@H](C)CO|CC(O)N[C@@H](C)CO|OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ida_1_BMA_0_holo_aligned_predicted_protein.pdb +5k66_1_ASN-GLU_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k66_1_ASN-GLU_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)CO|N[C@H](CO)CCC(O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k66_1_ASN-GLU_0_holo_aligned_predicted_protein.pdb +1rqp_1_SAM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1rqp_1_SAM_0_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1rqp_1_SAM_0_holo_aligned_predicted_protein.pdb +2q6k_1_ADN_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q6k_1_ADN_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q6k_1_ADN_1_holo_aligned_predicted_protein.pdb +6yao_1_OJ2_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yao_1_OJ2_0_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cccc(OC(F)(F)F)c1)Nc1ccccc1CCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yao_1_OJ2_0_holo_aligned_predicted_protein.pdb +5fiu_1_Y3J_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fiu_1_Y3J_3_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)C1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@H]1O|O=C(O)[C@H](O)[C@@H](O)C(=O)O|O=C(O)[C@H](O)[C@@H](O)C(=O)O|O=C(O)[C@H](O)[C@@H](O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fiu_1_Y3J_3_holo_aligned_predicted_protein.pdb +6qkr_1_FAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6qkr_1_FAD_0_holo_aligned_predicted_protein.pdb,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6qkr_1_FAD_0_holo_aligned_predicted_protein.pdb +1uf5_1_CDT_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1uf5_1_CDT_0_holo_aligned_predicted_protein.pdb,CSCC[C@@H](NC(N)=O)C(=O)O|CSCC[C@@H](NC(N)=O)C(=O)O|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1uf5_1_CDT_0_holo_aligned_predicted_protein.pdb +3jqm_1_GTP_5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3jqm_1_GTP_5_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3jqm_1_GTP_5_holo_aligned_predicted_protein.pdb +5dnc_1_ASN_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5dnc_1_ASN_2_holo_aligned_predicted_protein.pdb,OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5dnc_1_ASN_2_holo_aligned_predicted_protein.pdb +4h2f_1_ADN_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4h2f_1_ADN_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O|[Ca+2]|[Cl-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4h2f_1_ADN_0_holo_aligned_predicted_protein.pdb +5f52_1_ASP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f52_1_ASP_2_holo_aligned_predicted_protein.pdb,OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f52_1_ASP_2_holo_aligned_predicted_protein.pdb +4mig_1_G3F_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mig_1_G3F_2_holo_aligned_predicted_protein.pdb,Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O|[Mn]|[Mn]|[Mn]|[Mn]|[Mn]|[Mn]|[Mn]|[Mn],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mig_1_G3F_2_holo_aligned_predicted_protein.pdb +1tke_1_SER_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tke_1_SER_0_holo_aligned_predicted_protein.pdb,N[C@@H](CO)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tke_1_SER_0_holo_aligned_predicted_protein.pdb +6ryz_1_SAM_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ryz_1_SAM_2_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ryz_1_SAM_2_holo_aligned_predicted_protein.pdb +4o95_1_245_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o95_1_245_0_holo_aligned_predicted_protein.pdb,CS(C)=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1ccccc1)Nc1ccnc(Cl)c1|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o95_1_245_0_holo_aligned_predicted_protein.pdb +2gah_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gah_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=C(O)c1ccco1|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gah_1_NAD_0_holo_aligned_predicted_protein.pdb +6o6y_1_ACK_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o6y_1_ACK_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o6y_1_ACK_0_holo_aligned_predicted_protein.pdb +4ydx_1_TCE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4ydx_1_TCE_0_holo_aligned_predicted_protein.pdb,O=C(O)CCP(CCC(=O)O)CCC(=O)O|O=S(=O)([O-])[O-]|[Pt+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4ydx_1_TCE_0_holo_aligned_predicted_protein.pdb +4qa8_1_PJZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4qa8_1_PJZ_0_holo_aligned_predicted_protein.pdb,CCC=CC=CC=CC=CC=CCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4qa8_1_PJZ_0_holo_aligned_predicted_protein.pdb +2hk9_1_SKM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hk9_1_SKM_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O|O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hk9_1_SKM_0_holo_aligned_predicted_protein.pdb diff --git a/forks/FlowDock/inference/flowdock_posebusters_benchmark_inputs.csv b/forks/FlowDock/inference/flowdock_posebusters_benchmark_inputs.csv new file mode 100644 index 00000000..26b0d2b9 --- /dev/null +++ b/forks/FlowDock/inference/flowdock_posebusters_benchmark_inputs.csv @@ -0,0 +1,309 @@ +id,input_receptor,input_ligand,input_template +7CNQ_G8X,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNQ_G8X_holo_aligned_predicted_protein.pdb,O=C(O)[C@H]1NCC[C@H]1O|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNQ_G8X_holo_aligned_predicted_protein.pdb +7C0U_FGO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C0U_FGO_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CO)[C@H]3CC(O)(O)C[C@H]32)c(=O)[nH]1|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C0U_FGO_holo_aligned_predicted_protein.pdb +7EBG_J0L,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EBG_J0L_holo_aligned_predicted_protein.pdb,CNc1cccc2c1NC(=O)C2(C)C|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EBG_J0L_holo_aligned_predicted_protein.pdb +7WUY_76N,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUY_76N_holo_aligned_predicted_protein.pdb,C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)c1c(O)c([C@]2(O)CC[C@H](O)[C@@H]3O[C@@H]32)c[nH]c1=O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUY_76N_holo_aligned_predicted_protein.pdb +7PT3_3KK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PT3_3KK_holo_aligned_predicted_protein.pdb,CC(C)(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|Cc1ncc(Cc2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|Cc1ncc(Cc2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PT3_3KK_holo_aligned_predicted_protein.pdb +7C3U_AZG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C3U_AZG_holo_aligned_predicted_protein.pdb,Nc1nc(O)c2[nH]nnc2n1|OCCO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C3U_AZG_holo_aligned_predicted_protein.pdb +7PGX_FMN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PGX_FMN_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|COCCO|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCOCCO|[Ca+2]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PGX_FMN_holo_aligned_predicted_protein.pdb +7FB7_8NF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FB7_8NF_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|Cc1cc(C)c(N)cn1|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FB7_8NF_holo_aligned_predicted_protein.pdb +5SIS_JSM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SIS_JSM_holo_aligned_predicted_protein.pdb,CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1|[Mg+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SIS_JSM_holo_aligned_predicted_protein.pdb +8AIE_M7L,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AIE_M7L_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C/N=C(\CON)C(=O)O)c1O|Cc1ncc(COP(=O)(O)O)c(CN=C2CONC2=O)c1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AIE_M7L_holo_aligned_predicted_protein.pdb +7CTM_BDP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CTM_BDP_holo_aligned_predicted_protein.pdb,CC(C)O|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(CO)C[SH](O)O|O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CTM_BDP_holo_aligned_predicted_protein.pdb +7LCU_XTA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LCU_XTA_holo_aligned_predicted_protein.pdb,CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1|OCCO|OCCO|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LCU_XTA_holo_aligned_predicted_protein.pdb +6YMS_OZH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YMS_OZH_holo_aligned_predicted_protein.pdb,CC(C)C[C@H](NC(=O)CN[P@@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O|CS(C)=O|CS(C)=O|CS(C)=O|OCC(O)CO|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[NH3+]C(CO)(CO)CO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YMS_OZH_holo_aligned_predicted_protein.pdb +7PK0_BYC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PK0_BYC_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PK0_BYC_holo_aligned_predicted_protein.pdb +8CNH_V6U,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CNH_V6U_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|COC(=O)c1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CNH_V6U_holo_aligned_predicted_protein.pdb +7M6K_YRJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M6K_YRJ_holo_aligned_predicted_protein.pdb,O=C(NCc1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1)Nc1ccc([N+](=O)[O-])cc1|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M6K_YRJ_holo_aligned_predicted_protein.pdb +7SFO_98L,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SFO_98L_holo_aligned_predicted_protein.pdb,Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SFO_98L_holo_aligned_predicted_protein.pdb +8EAB_VN2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EAB_VN2_holo_aligned_predicted_protein.pdb,O=C(N[C@H](C(=O)Nc1cnccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)c1cnccc1-c1ccc(C(F)(F)F)cc1|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EAB_VN2_holo_aligned_predicted_protein.pdb +7ZTL_BCN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZTL_BCN_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=C(O)CN(CCO)CCO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCCNC(O)CCC(O)O|[Mg+2]|[Mg+2]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZTL_BCN_holo_aligned_predicted_protein.pdb +7MWU_ZPM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWU_ZPM_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)C1CCC1|OCCOCCOCCO|OCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWU_ZPM_holo_aligned_predicted_protein.pdb +7TYP_KUR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TYP_KUR_holo_aligned_predicted_protein.pdb,Cc1nccnc1-c1nn2c(=O)cc(-c3ccc(C4CCCCC4)cc3)[nH]c2c1C(=O)N1CC(CF)C1|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TYP_KUR_holo_aligned_predicted_protein.pdb +6YQV_8K2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQV_8K2_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CS(C)=O|CS(C)=O|CS(C)=O|NC(CO)CC1CCC(OS(O)(O)O)CC1|NS(=O)(=O)c1ccc(Cl)s1|O=P([O-])([O-])[O-]|OCC(O)CO|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQV_8K2_holo_aligned_predicted_protein.pdb +6XM9_V55,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XM9_V55_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|COc1cc(C=O)ccc1O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|[Co+2]|[Co+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XM9_V55_holo_aligned_predicted_protein.pdb +7PIH_7QW,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PIH_7QW_holo_aligned_predicted_protein.pdb,C[C@H](O)CC(C)(C)O|N[C@@H]1CCN(Cc2cccc(-c3ccc4c(O)nccc4c3)c2)C1|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PIH_7QW_holo_aligned_predicted_protein.pdb +7T0D_FPP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T0D_FPP_holo_aligned_predicted_protein.pdb,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O|CCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1|O=S(=O)(O)C[C@H](O)CNC1CCCCC1|O=S(=O)(O)C[C@H](O)CNC1CCCCC1|O=S(=O)(O)C[C@H](O)CNC1CCCCC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T0D_FPP_holo_aligned_predicted_protein.pdb +7XI7_4RI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XI7_4RI_holo_aligned_predicted_protein.pdb,CCCCCCc1nc(N)nc(N)c1-c1ccccc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XI7_4RI_holo_aligned_predicted_protein.pdb +7PRI_7TI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRI_7TI_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O|OCC(O)CO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRI_7TI_holo_aligned_predicted_protein.pdb +8FLV_ZB9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FLV_ZB9_holo_aligned_predicted_protein.pdb,CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1|CS(C)=O|CS(C)=O|CS(C)=O|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FLV_ZB9_holo_aligned_predicted_protein.pdb +7N4W_P4V,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4W_P4V_holo_aligned_predicted_protein.pdb,COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2|O=S(=O)([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4W_P4V_holo_aligned_predicted_protein.pdb +7OEO_V9Z,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OEO_V9Z_holo_aligned_predicted_protein.pdb,CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(OC)c(C)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OEO_V9Z_holo_aligned_predicted_protein.pdb +5SB2_1K2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SB2_1K2_holo_aligned_predicted_protein.pdb,O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1|[I-]|[I-]|[I-]|[I-]|[I-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SB2_1K2_holo_aligned_predicted_protein.pdb +7MGY_ZD1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGY_ZD1_holo_aligned_predicted_protein.pdb,N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O|OCCOCCO|OCCOCCOCCO|OCCOCCOCCO|OCCOCCOCCO|OCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGY_ZD1_holo_aligned_predicted_protein.pdb +7OPG_06N,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OPG_06N_holo_aligned_predicted_protein.pdb,CCCNc1nn2c(-c3ccc(O)cc3)cnc2s1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=S(=O)(O)CCN1CCN(CCO)CC1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OPG_06N_holo_aligned_predicted_protein.pdb +7OLI_8HG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OLI_8HG_holo_aligned_predicted_protein.pdb,Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OLI_8HG_holo_aligned_predicted_protein.pdb +8FAV_4Y5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FAV_4Y5_holo_aligned_predicted_protein.pdb,Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1|Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1|O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FAV_4Y5_holo_aligned_predicted_protein.pdb +7R59_I5F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R59_I5F_holo_aligned_predicted_protein.pdb,OCC(O)CO|Oc1ccc2c(c1)sc1nncn12,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R59_I5F_holo_aligned_predicted_protein.pdb +6XHT_V2V,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XHT_V2V_holo_aligned_predicted_protein.pdb,N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XHT_V2V_holo_aligned_predicted_protein.pdb +8EX2_Q2Q,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EX2_Q2Q_holo_aligned_predicted_protein.pdb,O=C1CC(c2ccccc2)=Nc2c(-c3ccccc3)c(C(F)(F)F)nn21|OCC(O)CO|OCC(O)CO|OCC(O)CO|[HH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EX2_Q2Q_holo_aligned_predicted_protein.pdb +7LOU_IFM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOU_IFM_holo_aligned_predicted_protein.pdb,O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1|O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OC[C@H]1CNC[C@@H](O)[C@@H]1O|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOU_IFM_holo_aligned_predicted_protein.pdb +6XBO_5MC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XBO_5MC_holo_aligned_predicted_protein.pdb,CC(O)OC[C@H](O)CO|CC(O)OC[C@H](O)CO|CCCCC(O)OC[C@H](O)CO|CCCCC(O)OC[C@H](O)CO|CCCCC(O)OC[C@H](O)CO|CCCCCCC(O)OC[C@H](O)CO|CCCCCCC(O)OC[C@H](O)CO|CCCCCCCC(O)OC[C@H](O)CO|CCCCCCCC(O)OC[C@H](O)CO|CCCCCCCCCCCCC(O)OC[C@H](O)CO|CCCCCCCCCCCCCC(O)OC[C@H](O)CO|CCCCCCCCOCCCO|CCCOCCCO|Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N|OCCOCCOCCO|OCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XBO_5MC_holo_aligned_predicted_protein.pdb +6TW7_NZB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW7_NZB_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CN(C)Cc1[nH]nc2ccc(-c3ccc(F)cc3OCCc3cccnc3)cc12|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW7_NZB_holo_aligned_predicted_protein.pdb +7U3J_L6U,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U3J_L6U_holo_aligned_predicted_protein.pdb,CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U3J_L6U_holo_aligned_predicted_protein.pdb +7UYB_OK0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UYB_OK0_holo_aligned_predicted_protein.pdb,NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nnn[nH]1|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UYB_OK0_holo_aligned_predicted_protein.pdb +7WJB_BGC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WJB_BGC_holo_aligned_predicted_protein.pdb,OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WJB_BGC_holo_aligned_predicted_protein.pdb +7RC3_SAH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RC3_SAH_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|OCCOCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO|[Ca+2]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RC3_SAH_holo_aligned_predicted_protein.pdb +7RZL_NPO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RZL_NPO_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|NC(CO)CSO|O=CO|O=S(=O)(O)CCN1CCN(CCO)CC1|O=[N+]([O-])c1ccc(O)cc1|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RZL_NPO_holo_aligned_predicted_protein.pdb +6WTN_RXT,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6WTN_RXT_holo_aligned_predicted_protein.pdb,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6WTN_RXT_holo_aligned_predicted_protein.pdb +7MY1_IPE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MY1_IPE_holo_aligned_predicted_protein.pdb,C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MY1_IPE_holo_aligned_predicted_protein.pdb +7AN5_RDH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AN5_RDH_holo_aligned_predicted_protein.pdb,C=C(Oc1cccc(C(=O)O)c1)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AN5_RDH_holo_aligned_predicted_protein.pdb +7JY3_VUD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JY3_VUD_holo_aligned_predicted_protein.pdb,C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|CCC1C(C)C2CC3C(C)C(CCC(O)O)[C@H]4C[C@H]5[C@@H](CCC(O)O)C(C)C6CC7[C@@H](CC)[C@H](C)[C@H]8CC1N2[Fe@SP3](N34)(N78)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)[C@H]4C[C@H]5[C@@H](CCC(O)O)C(C)[C@H]6CC7[C@@H](CC)[C@H](C)[C@H]8CC1N2[Fe@SP3](N34)(N78)N65|CCC1C(C)[C@H]2CC3[C@@H](CC)C(C)C4CC5C(C)C(CCC(O)O)C6C[C@H]7[C@@H](CCC(O)O)C(C)C8CC1N2[Fe@SP2](N56)(N43)N87|CCC1C(C)[C@H]2CC3[C@@H](CC)C(C)[C@H]4CC5[C@H](C)[C@@H](CCC(O)O)[C@@H]6C[C@H]7[C@@H](CCC(O)O)[C@H](C)C8CC1N2[Fe@SP1](N34)(N56)N87|C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1|O=O|O=O|O=O|O=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JY3_VUD_holo_aligned_predicted_protein.pdb +7D5C_GV6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D5C_GV6_holo_aligned_predicted_protein.pdb,CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O)[C@@H](C)C=CC(=O)O)O2)O[C@H]1C=CC(C)=CC(=O)O|CC[C@H](C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D5C_GV6_holo_aligned_predicted_protein.pdb +7WUX_6OI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUX_6OI_holo_aligned_predicted_protein.pdb,CCOCCOCCOCC|N[C@@H](CC[C@H](O)[C@@H](N)COS(=O)(=O)O)C(=O)O|OCCOCCOCCO|[HH]|[HH]|[HH]|[HH]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUX_6OI_holo_aligned_predicted_protein.pdb +8F8E_XJI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F8E_XJI_holo_aligned_predicted_protein.pdb,NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1ccc(F)c(Cl)c1|O=C(O)CC(O)(CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F8E_XJI_holo_aligned_predicted_protein.pdb +8F4J_PHO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F4J_PHO_holo_aligned_predicted_protein.pdb,C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C|CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O|CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O|CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O|CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe@SP3]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4|CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe@SP3]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5[C@H](CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(CC)C(C)[C@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9CC1N2[Mg@@](N98)(N56)N34)[C@@H](O)[C@@H]7C(O)OC|CCC1C(C)C2CC3C(CC)C(C)[C@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8[C@H](C(C)C9CC1N2[Mg@](N98)(N56)N34)C(O)[C@@H]7C(O)OC|CCC1C(C)C2CC3C(CC)[C@H](C)[C@H]4C[C@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@@H]7C8C(C(C)C9CC1N2[Mg@](N98)(N34)N65)C(O)[C@@H]7C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)C(C)C9CC1N2[Mg@@](N98)(N76)N34)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)[C@H](C)[C@@H]9C[C@H]1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5C(O)OC)[C@H](C)C5C[C@@H]7C(CC)C(C)[C@@H]8CC1N2[Mg@](N65)(N34)N78|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5C(O)OC)[C@H](C)C5C[C@@H]7C(CC)[C@H](C)[C@@H]8C[C@H]1N2[Mg@](N65)(N34)N78|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5C(O)OC)[C@H](C)[C@@H]5C[C@@H]7C(CC)C(C)C8CC1N2[Mg@](N34)(N87)N65|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C([C@H](C)C7C[C@@H]8C(CC)C(C)C9CC1N2[Mg@](N67)(N34)N98)[C@@H](O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@@H](C(C)C7CC8C(CC)C(C)C9CC1N2[Mg@](N98)(N76)N34)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@@H](C(C)C7CC8C(CC)C(C)C9CC1N2[Mg@](N98)(N76)N34)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@H](C(C)C7CC8C(CC)C(C)[C@H]9CC1N2[Mg@@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@H](C(O)[C@@H]5C(O)OC)C(C)[C@@H]5CC7C(CC)[C@H](C)[C@@H]8CC1N2[Mg@@](N34)(N65)N78|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@H](C(O)[C@@H]5C(O)OC)[C@@H](C)C5C[C@H]7C(CC)C(C)C8CC1N2[Mg@](N34)(N65)N87|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@H](C(O)[C@@H]5C(O)OC)[C@H](C)C5C[C@@H]7C(CC)[C@H](C)[C@@H]8C[C@H]1N2[Mg@](N65)(N34)N78|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7CC8C(CC)C(C)C9CC1N2[Mg@](N98)(N76)N34)[C@H](O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7C[C@@H]8C(CC)C(C)C9CC1N2[Mg@](N76)(N34)N98)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@H]5C6C(C(C)C7C[C@@H]8C(CC)C(C)C9CC1N2[Mg@](N76)(N34)N98)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@H]5C6C(C(O)[C@@H]5C(O)OC)[C@H](C)C5C[C@@H]7C(CC)C(C)C8CC1N2[Mg@](N56)(N34)N87|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C5C6[C@@H](C(C)C7C[C@@H]8C(CC)C(C)[C@@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C5[C@@H](C(O)OC)C(O)[C@@H]6C(C)[C@H]7CC8C(CC)C(C)C9CC1N2[Mg@@](N98)(N34)N7[C@H]56|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6C(C(C)C7CC8C(CC)C(C)[C@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C7C8C([C@@H](C)[C@H]9CC1N2[Mg@](N43)(N89)N56)[C@H](O)[C@@H]7C(O)OC|CCC1C(C)C2CC3[C@@H](CC)C(C)[C@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(O)[C@@H]7C(O)OC)[C@@H](C)C7CC1N2[Mg@](N87)(N56)N34|CCC1C(C)C2CC3[C@@H](CC)[C@@H](C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9CC1N2[Mg@](N98)(N56)N34)C(O)[C@@H]7C(O)OC|CCC1C(C)C2CC3[C@H](CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C7C8[C@H](C(O)[C@@H]7C(O)OC)[C@@H](C)[C@H]7CC1N2[Mg@@](N43)(N87)N56|CCC1C(C)C2CC3[C@H](CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C7[C@@H](C(O)OC)C(O)[C@@H]8C(C)C9C[C@H]1N2[Mg@@](N43)(N9[C@H]78)N56|CCC1C(C)C2CC3[C@H](CC)[C@H](C)[C@@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@H]7C8C(C(C)C9CC1N2[Mg@@](N98)(N56)N34)C(O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@@H]3C(CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9C[C@H]1N2[Mg@@](N98)(N56)N43)C(O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@@H]3C(CC)C(C)C4C[C@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@@H]7C8C(C(C)C9CC1N2[Mg@](N98)(N43)N65)C(O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@@H]3[C@H](CC)C(C)C4C[C@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@@H]7C8C(C(C)C9CC1N2[Mg@](N98)(N43)N65)[C@H](O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@H]3C(CC)C(C)[C@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C7C8C(C(C)C9CC1N2[Mg@@](N98)(N56)N43)C(O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7C[C@H]8C(CC)[C@@H](C)C9C[C@@H]1N2[Mg@](N76)(N98)N43)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)[C@H](C)[C@@H]9CC1N2[Mg@](N76)(N43)N89)[C@H](O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7C[C@@H]8C(CC)C(C)[C@@H]9CC1N2[Mg@](N76)(N43)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7CC8C(CC)C(C)[C@H]9CC1N2[Mg@](N76)(N89)N43)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7C[C@@H]8C(CC)C(C)C9CC1N2[Mg@@](N76)(N98)N43)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6[C@H](C(C)C7CC8C(CC)[C@@H](C)[C@H]9CC1N2[Mg@](N76)(N89)N43)[C@H](O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6[C@H](C(C)C7CC8C(CC)[C@@H](C)C9CC1N2[Mg@@](N89)(N76)N43)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6[C@H](C(C)[C@H]7C[C@H]8C(CC)[C@@H](C)[C@H]9C[C@@H]1N2[Mg@](N67)(N98)N43)[C@H](O)[C@@H]5C(O)OC|CCC1C(C)[C@@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5[C@@H](O)OC)[C@H](C)C5C[C@@H]7C(CC)[C@H](C)[C@@H]8C[C@H]1N2[Mg@](N65)(N34)N78|CCC1C(C)[C@@H]2CC3[C@@H](C)[C@H](CCC(O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)[C@H](C)[C@@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)[C@H]2CC3C(CC)C(C)[C@H]4C[C@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9CC1N2[Mg@@](N98)(N34)N65)C(O)[C@@H]7C(O)OC|CCC1C(C)[C@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)C(C)[C@@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)[C@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5C(O)OC)[C@@H](C)[C@H]5C[C@H]7C(CC)C(C)C8CC1N2[Mg@](N34)(N65)N87|CCC1C(C)[C@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@@H](C(C)C7CC8C(CC)C(C)[C@@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)[C@H]2CC3[C@@H](CC)C(C)[C@H]4C[C@@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(O)[C@@H]7C(O)OC)[C@@H](C)C7C[C@@H]1N2[Mg@@](N87)(N34)N65|CCC1C(C)[C@H]2C[C@@H]3C(CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9CC1N2[Mg@@](N98)(N56)N43)C(O)[C@@H]7C(O)OC|CCC1C(C)[C@H]2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6C(C(C)C7CC8C(CC)[C@@H](C)[C@H]9CC1N2[Mg@](N76)(N89)N43)[C@H](O)[C@@H]5C(O)OC|CCC1C2CC3C(C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@@]34N6C(CC7[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCCC(C)C)C5N73)C(C)[C@@H](CC)C6C[C@@H]([C@H]1C)N24|CCC1C2CC3C(C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@]34N2C(C[C@@H]2C(CC)[C@H](C)C(CC6[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C5N63)N24)[C@H]1C|CCC1C2CC3C(C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@]34N2C(C[C@@H]2C(CC)[C@H](C)C(CC6[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C5N63)N24)[C@H]1C|CCC1C2CC3C(C)[C@@H]4C5C(C6[C@@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7CC8C(C)[C@@H](CC)C9C[C@@H]([C@H]1C)N2[Mg@@](N89)(N35)N76)[C@@H](C(O)OC)[C@@H]4O|CCC1C2C[C@@H]3C(C)C4C(O)[C@H](C(O)OC)[C@@H]5C6[C@@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7C[C@@H]8[C@@H](C)C(CC)[C@H]9CC([C@H]1C)N2[Mg@](N76)(N3C45)N98|CCC1C2C[C@@H]3C(C)[C@H]4C5C(C6[C@@H](CCC(O)OCCC(C)CCC[C@H](C)CCCC(C)C)[C@H](C)[C@@H]7CC8C(C)C(CC)[C@@H]9C[C@H]([C@@H]1C)N2[Mg@@](N53)(N89)N67)[C@@H](C(O)OC)[C@H]4O|CCC1C2C[C@H]3[C@@H](C)C(CC)C4CC5C(C)C6C(O)[C@H](C(O)OC)C7C6N5[Mg@]5(N2[C@H](C[C@H]2[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C7N25)[C@H]1C)N43|CCC1C2C[C@H]3[C@@H](C)C(CC)C4CC5C(C)[C@@H]6C(O)[C@H](C(O)OC)C7C8[C@@H](CCC(O)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C9CC([C@H]1C)N2[Mg@](N98)(N43)N5[C@@H]76|CCC1[C@@H](C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6[C@H]([C@@H](C)[C@H]7C[C@H]8C(CC)[C@@H](C)[C@H]9C[C@@H]1N2[Mg@](N34)(N67)N98)[C@H](O)[C@@H]5C(O)OC|CCC1[C@H](C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@@H]([C@H](C)[C@@H]7CC8C(CC)[C@H](C)[C@@H]9C[C@H]1N2[Mg@@](N34)(N67)N89)[C@@H](O)[C@@H]5C(O)OC|CCC1[C@H](C)C2CC3[C@H](CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7[C@@H](C(O)OC)C(O)[C@@H]8C(C)C9C[C@H]1N2[Mg@](N43)(N56)N9[C@H]78|CCC1[C@H](C)C2C[C@@H]3C(CC)C(C)[C@@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@H]7C8C(C(O)[C@@H]7C(O)OC)[C@H](C)C7C[C@H]1N2[Mg@@](N78)(N56)N34|CCC1[C@H]2CC3C(C)C4C(O)[C@H](C(O)OC)[C@@H]5C4N3[Mg@@]34N6C(CC7[C@@H](C)[C@@H](CC)[C@@H](C[C@@H]([C@H]1C)N23)N74)[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]56|CCC1[C@H]2CC3[C@@H](C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@@]34N6C(CC7[C@@H](C)[C@@H](CC)C(C[C@@H]([C@H]1C)N23)N74)[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C56|CCC1[C@H]2CC3[C@@H](C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@@]34N6C(CC7[C@@H](C)[C@@H](CC)C(C[C@@H]([C@H]1C)N23)N74)[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C56|CCC1[C@H]2CC3[C@@H](C)C4C(O)[C@H](C(O)OC)[C@@H]5C4N3[Mg@@]34N6C(C[C@H]7C(C)[C@@H](CC)[C@@H](C[C@@H]([C@H]1C)N23)N74)[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C56|CCC1[C@H]2C[C@H]3[C@@H](C)C(CC)[C@H]4CC5[C@@H](C)[C@@H]6C7C([C@@H](C(O)OC)[C@@H]6O)[C@H]6[C@@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C8C[C@H]([C@H]1C)N2[Mg@](N75)(N86)N43|CCCCCC(C)CCOC(O)CC[C@@H]1C2C3C4C(C(C)C5CC6C(CC)C(C)C7CC8C(CC)C(C)C9C[C@@H]([C@H]1C)N2[Mg@@](N98)(N76)N54)C(O)[C@@H]3C(O)OC|CCCCCC(O)O|CCCCCCCCCC|CCCCCCCCCC|CCCCCCCCCC|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCCC(O)O|CCCCCCCCCCCC(O)O|CCCCCCCCCCCCC(O)O|CCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCCCC(O)OCCCO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCCCCCCCCC(O)OC[C@H](C)OC(O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(O)CC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(O)CCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[PH](O)(O)OC[C@@H](O)CO)OC(O)CCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)O[C@@H](CO)COC(O)CCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)O[C@H](COC(O)CCCCCCCCCC)CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC(O)OC[C@H](CO)O[C@@H](O)CCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(O)CCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](C)O|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[PH](O)(O)OC[C@@H](O)CO)O[C@H](O)CCCCC|CCCCCCCCCCCCCCC[C@@H](O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)CO[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@H](O)O[C@H](CO[C@@H](O)CCCCCCCC)CO[PH](O)(O)OC[C@@H](O)CO|CCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@@H](O)CCCCCCCCCC|CCCCC[C@@H](C)CCCC(C)CCOC(O)CC[C@@H]1C2C3C4[C@@H](C(C)C5C[C@@H]6C(CC)[C@H](C)C7C[C@@H]8C(CC)[C@H](C)C9CC([C@H]1C)N2[Mg@](N54)(N76)N98)[C@@H](O)[C@@H]3C(O)OC|CCCCC[C@@H](C)CCC[C@@H](C)CCCC(C)CCOC(O)CC[C@H]1[C@H](C)[C@@H]2CC3[C@@H](C)[C@@H](CC)C4CC5C(C)C(CC)[C@H]6CC7C(C)[C@H]8C(O)[C@H](C(O)OC)C9C8N7[Mg@](N34)(N56)N2[C@@H]91|CC[C@@H]1[C@H](C)[C@@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8[C@@H](CC)[C@H](C)C9C[C@H]1N2[Mg@@](N76)(N98)N34)C(O)[C@@H]5C(O)OC|CSCCC(CO)NCO|CSCCC(CO)NCO|CSCCC(CO)NCO|CSCCC(CO)NCO|CSCCC(CO)NCO|CSCCC(CO)NCO|O|O1[Mn]234O5->[Ca]12678O1->[Mn]2O[Mn]1269%10<-O3[Mn]5479<-O8%10|O1[Mn]234O5->[Ca]12678O1->[Mn]2O[Mn]1269%10<-O3[Mn]5479<-O8%10|O=C([O-])O|O=C([O-])O|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Fe+2]|[Fe+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F4J_PHO_holo_aligned_predicted_protein.pdb +7PL1_SFG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PL1_SFG_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCCOCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PL1_SFG_holo_aligned_predicted_protein.pdb +6Z14_Q4Z,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z14_Q4Z_holo_aligned_predicted_protein.pdb,CC1=[NH+][C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O|O=[N+]([O-])[O-]|OCC(CO)(CO)NCCCNC(CO)(CO)CO|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z14_Q4Z_holo_aligned_predicted_protein.pdb +7ODY_DGI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ODY_DGI_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ODY_DGI_holo_aligned_predicted_protein.pdb +7RKW_5TV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RKW_5TV_holo_aligned_predicted_protein.pdb,CCC1C(C)C2C[C@@H]3[C@H](CC)[C@@H](C)C4C[C@@H]5C(C)C(CCC(O)O)[C@H]6C[C@@H]7[C@@H](CCC(O)O)C(C)C8CC1N2[Fe@SP3](N43)(N87)N56|O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RKW_5TV_holo_aligned_predicted_protein.pdb +5SAK_ZRY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SAK_ZRY_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|N=C1N/C(=N\Nc2ccccc2)c2ccccc21|OCC(O)CO|[HH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SAK_ZRY_holo_aligned_predicted_protein.pdb +8AUH_L9I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AUH_L9I_holo_aligned_predicted_protein.pdb,CCOC(=O)/C(=N\O)C(C)=O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=S(=O)(O)CCN1CCN(CCO)CC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AUH_L9I_holo_aligned_predicted_protein.pdb +8C5M_MTA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C5M_MTA_holo_aligned_predicted_protein.pdb,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C5M_MTA_holo_aligned_predicted_protein.pdb +7N03_ZRP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N03_ZRP_holo_aligned_predicted_protein.pdb,CCCCCCNc1ccc2ncc(C(=O)NC)c(Nc3ccccc3)c2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N03_ZRP_holo_aligned_predicted_protein.pdb +7U0U_FK5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U0U_FK5_holo_aligned_predicted_protein.pdb,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC|O=P([O-])([O-])[O-]|OCCOCCOCCOCCO|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U0U_FK5_holo_aligned_predicted_protein.pdb +7OFK_VCH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFK_VCH_holo_aligned_predicted_protein.pdb,CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1|CS(C)=O|CS(C)=O|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFK_VCH_holo_aligned_predicted_protein.pdb +7ULC_56B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ULC_56B_holo_aligned_predicted_protein.pdb,Nc1nc2c(c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ULC_56B_holo_aligned_predicted_protein.pdb +7TS6_KMI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TS6_KMI_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)[C@H](C)C8CC1N2[Fe@SP1](N34)(N65)N78|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7[C@@H](CC)C(C)C8CC1N2[Fe@SP1](N34)(N65)N87|CNCc1cccc(-c2cc(C)cc(N)n2)c1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TS6_KMI_holo_aligned_predicted_protein.pdb +7NF3_4LU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF3_4LU_holo_aligned_predicted_protein.pdb,Cc1cc2c3c(c1C)C(C)(C)CC=[N+]3c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O|[K+]|[K+]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF3_4LU_holo_aligned_predicted_protein.pdb +7Z1Q_NIO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z1Q_NIO_holo_aligned_predicted_protein.pdb,O=C(O)c1cccnc1|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z1Q_NIO_holo_aligned_predicted_protein.pdb +7QPP_VDX,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QPP_VDX_holo_aligned_predicted_protein.pdb,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QPP_VDX_holo_aligned_predicted_protein.pdb +7QHL_D5P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHL_D5P_holo_aligned_predicted_protein.pdb,NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OC[C@@H](O)CS|OC[C@@H](O)CS|OC[C@@H](O)CS,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHL_D5P_holo_aligned_predicted_protein.pdb +7P4C_5OV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P4C_5OV_holo_aligned_predicted_protein.pdb,O=C([O-])C(=O)[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S1(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P4C_5OV_holo_aligned_predicted_protein.pdb +7VQ9_ISY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VQ9_ISY_holo_aligned_predicted_protein.pdb,C=C(C)CCS[P@@](=O)(O)OP(=O)(O)O|CC(C)=CCCC(C)=CCCC(C)=CCSP(=O)(O)OP(=O)(O)O|CC(C)=CCCC(C)=CCCC(C)=CCSP(=O)(O)OP(=O)(O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VQ9_ISY_holo_aligned_predicted_protein.pdb +6VTA_AKN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6VTA_AKN_holo_aligned_predicted_protein.pdb,CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6VTA_AKN_holo_aligned_predicted_protein.pdb +7V43_C4O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V43_C4O_holo_aligned_predicted_protein.pdb,CCC1C2CC3[C@@H](C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6C[C@H]7[C@@H](C)C(CC)C8CC([C@H]1C)N2[Fe@SP2](N65)(N43)N87|Cc1ccc(Cl)cc1|O=P([O-])([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V43_C4O_holo_aligned_predicted_protein.pdb +6M2B_EZO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M2B_EZO_holo_aligned_predicted_protein.pdb,CN(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=C(O)c1cc(=O)[nH]c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M2B_EZO_holo_aligned_predicted_protein.pdb +7OP9_06K,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OP9_06K_holo_aligned_predicted_protein.pdb,Clc1nc(Cl)c2[nH]cnc2n1|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OP9_06K_holo_aligned_predicted_protein.pdb +7UJ5_DGL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ5_DGL_holo_aligned_predicted_protein.pdb,N[C@H](CCC(=O)O)C(=O)O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ5_DGL_holo_aligned_predicted_protein.pdb +7OZC_G6S,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZC_G6S_holo_aligned_predicted_protein.pdb,O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZC_G6S_holo_aligned_predicted_protein.pdb +7TB0_UD1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TB0_UD1_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O|CC[C@H](O)P(=O)(O)O|CC[C@H](O)P(=O)(O)O|CC[C@H](O)P(=O)(O)O|CC[C@H](O)P(=O)(O)O|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TB0_UD1_holo_aligned_predicted_protein.pdb +8C3N_ADP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C3N_ADP_holo_aligned_predicted_protein.pdb,CCc1cc(CC)nc(N)n1|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C3N_ADP_holo_aligned_predicted_protein.pdb +7NUT_GLP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NUT_GLP_holo_aligned_predicted_protein.pdb,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NUT_GLP_holo_aligned_predicted_protein.pdb +7P1M_4IU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1M_4IU_holo_aligned_predicted_protein.pdb,Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1M_4IU_holo_aligned_predicted_protein.pdb +7EPV_FDA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EPV_FDA_holo_aligned_predicted_protein.pdb,Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EPV_FDA_holo_aligned_predicted_protein.pdb +6Z0R_Q4H,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z0R_Q4H_holo_aligned_predicted_protein.pdb,N#Cc1cncnc1N|O=S(=O)([O-])[O-]|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z0R_Q4H_holo_aligned_predicted_protein.pdb +7P1F_KFN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1F_KFN_holo_aligned_predicted_protein.pdb,NC1CC(=O)NC1=O|NC1CC(=O)NC1=O|O=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1F_KFN_holo_aligned_predicted_protein.pdb +7VB8_STL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VB8_STL_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VB8_STL_holo_aligned_predicted_protein.pdb +6YR2_T1C,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YR2_T1C_holo_aligned_predicted_protein.pdb,C[NH+](C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YR2_T1C_holo_aligned_predicted_protein.pdb +7CIJ_G0C,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CIJ_G0C_holo_aligned_predicted_protein.pdb,CSCCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CIJ_G0C_holo_aligned_predicted_protein.pdb +7UMW_NAD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UMW_NAD_holo_aligned_predicted_protein.pdb,Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccccc12|Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccccc12|NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UMW_NAD_holo_aligned_predicted_protein.pdb +7TOM_5AD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TOM_5AD_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)O[C@H](CO[C@H](O)CCCCCCCCCCCCC)CO[PH](O)(O)O|C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|N#C[S-]|[Fe+3]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TOM_5AD_holo_aligned_predicted_protein.pdb +7SUC_COM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SUC_COM_holo_aligned_predicted_protein.pdb,CC(CCC(N)CO)NC(N)[NH3+]|CC(CCC(N)CO)NC(N)[NH3+]|CC(N)(CO)CCC(N)O|CC(N)(CO)CCC(N)O|CN1CNCC1CC(N)CO|CN1CNCC1CC(N)CO|CSCC(N)CO|CSCC(N)CO|C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O|C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O|C[C@@]12CC(=O)N[C@@]13C[C@H]1[C@@H](CCC(=O)O)[C@](C)(CC(N)=O)C4=N1->[Ni@SP1+]15<-N6=C7C(=C8[C@@H](CCC(=O)O)[C@H](CC(=O)O)C(=CC(=N->13)[C@H]2CCC(=O)O)N85)C(=O)CC[C@H]7[C@H](CC(=O)O)[C@H]6C4|C[C@@]12CC(=O)N[C@@]13C[C@H]1[C@@H](CCC(=O)O)[C@](C)(CC(N)=O)C4=N1->[Ni@SP1+]15<-N6=C7C(=C8[C@@H](CCC(=O)O)[C@H](CC(=O)O)C(=CC(=N->13)[C@H]2CCC(=O)O)N85)C(=O)CC[C@H]7[C@H](CC(=O)O)[C@H]6C4|NC(CO)CC(O)O|NC(CO)CC(O)O|NCCS|NCCS|O=S(=O)(O)CCS|OCCO|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SUC_COM_holo_aligned_predicted_protein.pdb +7DQL_4CL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DQL_4CL_holo_aligned_predicted_protein.pdb,Nc1nc2ccccc2[nH]1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|Oc1ccc(Cl)cc1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DQL_4CL_holo_aligned_predicted_protein.pdb +7CUO_PHB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CUO_PHB_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(O)cc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CUO_PHB_holo_aligned_predicted_protein.pdb +7QFM_AY3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QFM_AY3_holo_aligned_predicted_protein.pdb,O=C1Nc2ccccc2/C1=C\c1ccc(C(=O)O)cc1|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QFM_AY3_holo_aligned_predicted_protein.pdb +7Q2B_M6H,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q2B_M6H_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|[Mg+2]|[Mg+2]|c1ccc(CC2NCCN2)cc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q2B_M6H_holo_aligned_predicted_protein.pdb +7MWN_WI5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWN_WI5_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCOCCO|[Cl-]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWN_WI5_holo_aligned_predicted_protein.pdb +7L5F_XNG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L5F_XNG_holo_aligned_predicted_protein.pdb,CCCCCCCCCC(=O)NCCCC(=O)O|OCC(O)CO|[Co+2]|[Co+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L5F_XNG_holo_aligned_predicted_protein.pdb +8DSC_NCA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DSC_NCA_holo_aligned_predicted_protein.pdb,NC(=O)c1cccnc1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DSC_NCA_holo_aligned_predicted_protein.pdb +7ZDY_6MJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZDY_6MJ_holo_aligned_predicted_protein.pdb,CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZDY_6MJ_holo_aligned_predicted_protein.pdb +7AKL_RK5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AKL_RK5_holo_aligned_predicted_protein.pdb,Cc1oc2ccc(-c3cc(N)nc(N)c3)cc2c1C|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AKL_RK5_holo_aligned_predicted_protein.pdb +7NP6_UK8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NP6_UK8_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NP6_UK8_holo_aligned_predicted_protein.pdb +7JXX_VP7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JXX_VP7_holo_aligned_predicted_protein.pdb,CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JXX_VP7_holo_aligned_predicted_protein.pdb +7LOE_Y84,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOE_Y84_holo_aligned_predicted_protein.pdb,Fc1cccc2ccccc12|OCCS|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOE_Y84_holo_aligned_predicted_protein.pdb +7KM8_WPD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KM8_WPD_holo_aligned_predicted_protein.pdb,CCc1nc(N)nc(N)c1OCCCOc1cccc(C[C@@H](C(=O)O)C(F)F)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|[Cl-]|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KM8_WPD_holo_aligned_predicted_protein.pdb +7UY4_SMI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UY4_SMI_holo_aligned_predicted_protein.pdb,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)CC3(O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UY4_SMI_holo_aligned_predicted_protein.pdb +7CL8_TES,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CL8_TES_holo_aligned_predicted_protein.pdb,CCC1C(C)C2C[C@@H]3[C@H](C)[C@@H](CCC(O)O)C4C[C@@H]5C(CCC(O)O)C(C)[C@@H]6C[C@@H]7[C@@H](CC)[C@H](C)C8CC1N2[Fe@SP3](N43)(N87)N56|C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O|OCCOCCO|OCCOCCO|OCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CL8_TES_holo_aligned_predicted_protein.pdb +6Z1C_7EY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z1C_7EY_holo_aligned_predicted_protein.pdb,Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z1C_7EY_holo_aligned_predicted_protein.pdb +8HFN_XGC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HFN_XGC_holo_aligned_predicted_protein.pdb,COc1ccc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CS)c2)cn1|[Ca+2]|[Ca+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HFN_XGC_holo_aligned_predicted_protein.pdb +8EXL_799,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EXL_799_holo_aligned_predicted_protein.pdb,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EXL_799_holo_aligned_predicted_protein.pdb +7Z7F_IF3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z7F_IF3_holo_aligned_predicted_protein.pdb,CNc1nc(NC)c2ncn(C)c2n1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z7F_IF3_holo_aligned_predicted_protein.pdb +7XG5_PLP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XG5_PLP_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XG5_PLP_holo_aligned_predicted_protein.pdb +7P2I_MFU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P2I_MFU_holo_aligned_predicted_protein.pdb,C=O|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O|N|O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1[C@H]1[C@@H]2N2CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN1C2=O)[C@H]%14[C@@H]%20%13)[C@H]%12[C@@H]%19%11)[C@H]%10[C@@H]%189)[C@H]8[C@@H]%177)[C@H]6[C@@H]%165)[C@H]4[C@@H]%153|O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1[C@H]1[C@@H]2N2CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN1C2=O)[C@H]%14[C@@H]%20%13)[C@H]%12[C@@H]%19%11)[C@H]%10[C@@H]%189)[C@H]8[C@@H]%177)[C@H]6[C@@H]%165)[C@H]4[C@@H]%153,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P2I_MFU_holo_aligned_predicted_protein.pdb +7MOI_HPS,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MOI_HPS_holo_aligned_predicted_protein.pdb,O=P(O)(O)Oc1ccccc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MOI_HPS_holo_aligned_predicted_protein.pdb +7LMO_NYO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LMO_NYO_holo_aligned_predicted_protein.pdb,CCN(CC)c1ccc2c(C)c(CCN3C(=O)N[C@@]4(CCN(C(=O)c5c[nH]cn5)C4)C3=O)c(=O)oc2c1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LMO_NYO_holo_aligned_predicted_protein.pdb +7MSR_DCA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MSR_DCA_holo_aligned_predicted_protein.pdb,CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|O=C(O)CCC(=O)OP(=O)(O)O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MSR_DCA_holo_aligned_predicted_protein.pdb +6ZCY_QF8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZCY_QF8_holo_aligned_predicted_protein.pdb,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCNC5)c(C)n4)n3)cc12,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZCY_QF8_holo_aligned_predicted_protein.pdb +6ZC3_JOR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZC3_JOR_holo_aligned_predicted_protein.pdb,CS(=O)(=O)Nc1ccc(F)cc1C(=O)O|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZC3_JOR_holo_aligned_predicted_protein.pdb +7LZD_YHY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LZD_YHY_holo_aligned_predicted_protein.pdb,CS(C)=O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCC(N(C)C)CC4)c3)[nH]c12|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LZD_YHY_holo_aligned_predicted_protein.pdb +7N4N_0BK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4N_0BK_holo_aligned_predicted_protein.pdb,COc1cc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)ncn1|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4N_0BK_holo_aligned_predicted_protein.pdb +7KRU_ATP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KRU_ATP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCCCO|OCCCO|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KRU_ATP_holo_aligned_predicted_protein.pdb +7UTW_NAI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UTW_NAI_holo_aligned_predicted_protein.pdb,NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|O=CNC1CCCCC1|O=CNC1CCCCC1|[Cd+2]|[Cd+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UTW_NAI_holo_aligned_predicted_protein.pdb +7BKA_4JC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BKA_4JC_holo_aligned_predicted_protein.pdb,CCc1ccc(S(N)(=O)=O)cc1|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BKA_4JC_holo_aligned_predicted_protein.pdb +5SD5_HWI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SD5_HWI_holo_aligned_predicted_protein.pdb,CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C(=O)O)C1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|OCCO|OCCO|OCCO|OCCO|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SD5_HWI_holo_aligned_predicted_protein.pdb +7SCW_GSP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SCW_GSP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SCW_GSP_holo_aligned_predicted_protein.pdb +7SDD_4IP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SDD_4IP_holo_aligned_predicted_protein.pdb,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SDD_4IP_holo_aligned_predicted_protein.pdb +7TH4_FFO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TH4_FFO_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TH4_FFO_holo_aligned_predicted_protein.pdb +8D19_GSH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D19_GSH_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D19_GSH_holo_aligned_predicted_protein.pdb +7A1P_QW2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A1P_QW2_holo_aligned_predicted_protein.pdb,CCC[C@@H](CC(=O)C(=O)O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A1P_QW2_holo_aligned_predicted_protein.pdb +8G0V_YHT,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G0V_YHT_holo_aligned_predicted_protein.pdb,C#CCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=P([O-])([O-])[O-]|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G0V_YHT_holo_aligned_predicted_protein.pdb +7MFP_Z7P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MFP_Z7P_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H]2[C@H](O)[C@@H](O)[C@@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O[C@@H]2C)c1O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MFP_Z7P_holo_aligned_predicted_protein.pdb +7N7H_CTP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7H_CTP_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|[Na+]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7H_CTP_holo_aligned_predicted_protein.pdb +7X9K_8OG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X9K_8OG_holo_aligned_predicted_protein.pdb,Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1|O=S(=O)([O-])[O-]|OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O|[Mn+2]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X9K_8OG_holo_aligned_predicted_protein.pdb +7NFB_GEN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NFB_GEN_holo_aligned_predicted_protein.pdb,CC=O|O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NFB_GEN_holo_aligned_predicted_protein.pdb +7DKT_GLF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DKT_GLF_holo_aligned_predicted_protein.pdb,OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DKT_GLF_holo_aligned_predicted_protein.pdb +7R3D_APR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R3D_APR_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O|[Fe+3]|[Fe+3],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R3D_APR_holo_aligned_predicted_protein.pdb +6YYO_Q1K,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YYO_Q1K_holo_aligned_predicted_protein.pdb,CS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1|CS(C)=O|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YYO_Q1K_holo_aligned_predicted_protein.pdb +7V14_ORU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V14_ORU_holo_aligned_predicted_protein.pdb,O=C(O)CC(O)(CC(=O)O)C(=O)O|[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2cncs2)cn1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V14_ORU_holo_aligned_predicted_protein.pdb +7SIU_9ID,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SIU_9ID_holo_aligned_predicted_protein.pdb,Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SIU_9ID_holo_aligned_predicted_protein.pdb +7TE8_P0T,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TE8_P0T_holo_aligned_predicted_protein.pdb,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TE8_P0T_holo_aligned_predicted_protein.pdb +7F8T_FAD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F8T_FAD_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F8T_FAD_holo_aligned_predicted_protein.pdb +7TUO_KL9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TUO_KL9_holo_aligned_predicted_protein.pdb,Cc1cnc2c(N)c(C(=O)NCCc3ccc([C@@H]4C[C@H]5CC[C@@H](C4)N5)cc3)sc2n1|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TUO_KL9_holo_aligned_predicted_protein.pdb +7B94_ANP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B94_ANP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|O=C1N=CCc2nc(-c3ccc(I)cc3)cn21|O=C1N=CCc2nc(-c3ccc(I)cc3)cn21|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B94_ANP_holo_aligned_predicted_protein.pdb +7LEV_0JO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LEV_0JO_holo_aligned_predicted_protein.pdb,C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[NH4+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LEV_0JO_holo_aligned_predicted_protein.pdb +8A1H_DLZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A1H_DLZ_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C|O=S(=O)(O)CCN1CCN(CCO)CC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A1H_DLZ_holo_aligned_predicted_protein.pdb +7NU0_DCL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NU0_DCL_holo_aligned_predicted_protein.pdb,CC(C)C[C@H](N)CO|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|OCCO|[Mg+2]|[Mg+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NU0_DCL_holo_aligned_predicted_protein.pdb +7QF4_RBF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QF4_RBF_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C|[Cl-]|[Co+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QF4_RBF_holo_aligned_predicted_protein.pdb +7Z2O_IAJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z2O_IAJ_holo_aligned_predicted_protein.pdb,COc1cccc2sc3nncn3c12|CS(C)=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z2O_IAJ_holo_aligned_predicted_protein.pdb +7O0N_CDP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O0N_CDP_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|O=P(O)(O)S|O=P(O)(O)S|OCC(O)CO|OCC(O)CO|OCCOCCO|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O0N_CDP_holo_aligned_predicted_protein.pdb +7FRX_O88,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FRX_O88_holo_aligned_predicted_protein.pdb,O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=S(=O)(NCc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1)c1ccc(O)c(O)c1|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FRX_O88_holo_aligned_predicted_protein.pdb +7X5N_5M5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X5N_5M5_holo_aligned_predicted_protein.pdb,Cc1n[nH]c2c1[C@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2|Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O|Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X5N_5M5_holo_aligned_predicted_protein.pdb +8BOM_QU6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BOM_QU6_holo_aligned_predicted_protein.pdb,COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BOM_QU6_holo_aligned_predicted_protein.pdb +7K0V_VQP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7K0V_VQP_holo_aligned_predicted_protein.pdb,Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7K0V_VQP_holo_aligned_predicted_protein.pdb +7MMH_ZJY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MMH_ZJY_holo_aligned_predicted_protein.pdb,COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OCC5(C(F)(F)F)CC5)C(=O)N4C3)nc2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MMH_ZJY_holo_aligned_predicted_protein.pdb +7PJQ_OWH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PJQ_OWH_holo_aligned_predicted_protein.pdb,CNC(=S)c1cccnc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PJQ_OWH_holo_aligned_predicted_protein.pdb +7M31_TDR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M31_TDR_holo_aligned_predicted_protein.pdb,Cc1c[nH]c(=O)[nH]c1=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH]([O-])(O)OC[C@H]2O[C@@H]([NH3+])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[PH](O)(O)O|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M31_TDR_holo_aligned_predicted_protein.pdb +7FHA_ADX,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FHA_ADX_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|[K+]|[K+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FHA_ADX_holo_aligned_predicted_protein.pdb +7BTT_F8R,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BTT_F8R_holo_aligned_predicted_protein.pdb,COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n1)N(C(=O)CN(C)C)CC2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BTT_F8R_holo_aligned_predicted_protein.pdb +7QHG_T3B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHG_T3B_holo_aligned_predicted_protein.pdb,CC(C)C(=O)Nc1ncc(C(=O)NCCN(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)s1|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHG_T3B_holo_aligned_predicted_protein.pdb +7N6F_0I1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N6F_0I1_holo_aligned_predicted_protein.pdb,C=O|CCC1C2CC3C(C)[C@@H](CCC(O)O)[C@@H]4C[C@@H]5[C@H](CCC(O)O)[C@H](C)C6CC7[C@H](C)[C@@H](CC)C8C[C@H]([C@H]1C)N2[Fe@SP1](N78)(N65)N34|N|O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC(F)C1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N6F_0I1_holo_aligned_predicted_protein.pdb +8AAU_LH0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AAU_LH0_holo_aligned_predicted_protein.pdb,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AAU_LH0_holo_aligned_predicted_protein.pdb +8GFD_ZHR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8GFD_ZHR_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@H](OCCc2ccc3occc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O|CS(C)=O|CS(C)=O|CS(C)=O|O=C(O)CC(O)(CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8GFD_ZHR_holo_aligned_predicted_protein.pdb +7TBU_S3P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TBU_S3P_holo_aligned_predicted_protein.pdb,O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1|[NH3+]C(CO)(CO)CO|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TBU_S3P_holo_aligned_predicted_protein.pdb +6YQW_82I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQW_82I_holo_aligned_predicted_protein.pdb,CNc1cnn(C)c(=O)c1Cl,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQW_82I_holo_aligned_predicted_protein.pdb +7W06_ITN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W06_ITN_holo_aligned_predicted_protein.pdb,C=C(CC(=O)O)C(=O)O|O=S(=O)([O-])[O-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W06_ITN_holo_aligned_predicted_protein.pdb +7ZL5_IWE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZL5_IWE_holo_aligned_predicted_protein.pdb,CS(C)=O|NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZL5_IWE_holo_aligned_predicted_protein.pdb +7L03_F9F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L03_F9F_holo_aligned_predicted_protein.pdb,C=C(N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O|O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L03_F9F_holo_aligned_predicted_protein.pdb +7XJN_NSD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XJN_NSD_holo_aligned_predicted_protein.pdb,NCCCNCCCN|OCCOCCOCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XJN_NSD_holo_aligned_predicted_protein.pdb +7ZCC_OGA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZCC_OGA_holo_aligned_predicted_protein.pdb,O=C(O)CNC(=O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZCC_OGA_holo_aligned_predicted_protein.pdb +6TW5_9M2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW5_9M2_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2n[nH]c(CN(C)C)c2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Cl-]|[Cl-]|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW5_9M2_holo_aligned_predicted_protein.pdb +7VWF_K55,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VWF_K55_holo_aligned_predicted_protein.pdb,CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VWF_K55_holo_aligned_predicted_protein.pdb +7SZA_DUI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SZA_DUI_holo_aligned_predicted_protein.pdb,Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SZA_DUI_holo_aligned_predicted_protein.pdb +7POM_7VZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7POM_7VZ_holo_aligned_predicted_protein.pdb,COC(=O)c1cc(S(N)(=O)=O)c(SC2CCCCC2)cc1Cl|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7POM_7VZ_holo_aligned_predicted_protein.pdb +7KQU_YOF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KQU_YOF_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O|OCCN(CCO)C(CO)(CO)CO|OO|OO|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KQU_YOF_holo_aligned_predicted_protein.pdb +7ZOC_T8E,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZOC_T8E_holo_aligned_predicted_protein.pdb,CC(=O)c1ccc(NC(=O)[C@H](C)S)cc1|[Ca+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZOC_T8E_holo_aligned_predicted_protein.pdb +7ELT_TYM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ELT_TYM_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ELT_TYM_holo_aligned_predicted_protein.pdb +6YRV_PJ8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YRV_PJ8_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC(=O)O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YRV_PJ8_holo_aligned_predicted_protein.pdb +7CNS_PMV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNS_PMV_holo_aligned_predicted_protein.pdb,C[C@@](O)(CCOP(=O)(O)O)CC(=O)O|S1[Fe]234S[Fe]256S[Fe]135[SH]46,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNS_PMV_holo_aligned_predicted_protein.pdb +6XG5_TOP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XG5_TOP_holo_aligned_predicted_protein.pdb,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|OCC(O)CO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XG5_TOP_holo_aligned_predicted_protein.pdb +7USH_82V,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7USH_82V_holo_aligned_predicted_protein.pdb,O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7USH_82V_holo_aligned_predicted_protein.pdb +7OZ9_NGK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZ9_NGK_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@@H]1O|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZ9_NGK_holo_aligned_predicted_protein.pdb +7TXK_LW8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TXK_LW8_holo_aligned_predicted_protein.pdb,C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O|C[N+](CO)(CO)CO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TXK_LW8_holo_aligned_predicted_protein.pdb +7ZHP_IQY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZHP_IQY_holo_aligned_predicted_protein.pdb,CCC(O)(C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3)CC|O=P([O-])([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZHP_IQY_holo_aligned_predicted_protein.pdb +8AQL_PLG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AQL_PLG_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AQL_PLG_holo_aligned_predicted_protein.pdb +7ZXV_45D,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZXV_45D_holo_aligned_predicted_protein.pdb,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O|NC(CO)CC1CSC2CCCCC12|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZXV_45D_holo_aligned_predicted_protein.pdb +8BTI_RFO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BTI_RFO_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|COCC(=O)n1ccc2c(Cl)cccc21|CS(C)=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BTI_RFO_holo_aligned_predicted_protein.pdb +7FT9_4MB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FT9_4MB_holo_aligned_predicted_protein.pdb,CS(=O)(=O)Nc1ccc(C(=O)O)cc1|NC(CCC(=O)O)C(=O)O|NC(CCC(=O)O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FT9_4MB_holo_aligned_predicted_protein.pdb +7ROU_66I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROU_66I_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROU_66I_holo_aligned_predicted_protein.pdb +6ZAE_ACV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZAE_ACV_holo_aligned_predicted_protein.pdb,CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O|O=S(=O)([O-])[O-]|[Fe+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZAE_ACV_holo_aligned_predicted_protein.pdb +6YSP_PAL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YSP_PAL_holo_aligned_predicted_protein.pdb,NC(=O)OP(=O)(O)O|NC(=O)OP(=O)(O)O|O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YSP_PAL_holo_aligned_predicted_protein.pdb +8B8H_OJQ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8B8H_OJQ_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C[NH2+]c2conc2O)c1O|OCC(O)CO|OCCO|OCCO|OCCO|[Ca+2]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8B8H_OJQ_holo_aligned_predicted_protein.pdb +7THI_PGA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7THI_PGA_holo_aligned_predicted_protein.pdb,O=C(O)COP(=O)(O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7THI_PGA_holo_aligned_predicted_protein.pdb +7OFF_VCB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFF_VCB_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc2c1-c1ccccc1C2=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFF_VCB_holo_aligned_predicted_protein.pdb +7WY1_D0L,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WY1_D0L_holo_aligned_predicted_protein.pdb,C=Cc1ccccc1|C=Cc1ccccc1|CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O|CC[C@H]1C(C)C2CC3[C@H](C)[C@@H](CCC(O)O)C4CC5C(CCC(O)O)C(C)[C@H]6C[C@@H]7[C@@H](CC)C(C)[C@H]8CC1N2[Mo@OH7](O)(N34)(N56)N87|CC[C@H]1C(C)C2C[C@@H]3C(C)C(CCC(O)O)[C@@H]4CC5[C@@H](CCC(O)O)C(C)C6CC7[C@@H](CC)[C@H](C)[C@H]8CC1N2[Mo@OH23](O)(N65)(N78)N34|OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WY1_D0L_holo_aligned_predicted_protein.pdb +7ES1_UDP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ES1_UDP_holo_aligned_predicted_protein.pdb,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O)C3|O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ES1_UDP_holo_aligned_predicted_protein.pdb +6XCT_478,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XCT_478_holo_aligned_predicted_protein.pdb,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XCT_478_holo_aligned_predicted_protein.pdb +7V3N_AKG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3N_AKG_holo_aligned_predicted_protein.pdb,C[C@@H](CCO)[C@@H]1NC(=O)[C@H](C[C@](C)(O)CO)NC1=O|O=C(O)CCC(=O)C(=O)O|OCC(O)CO|[Fe+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3N_AKG_holo_aligned_predicted_protein.pdb +7TM6_GPJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TM6_GPJ_holo_aligned_predicted_protein.pdb,O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1|O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1|O=C(O)C[NH2+]CP(=O)(O)O|OCCOCCOCCO|OCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TM6_GPJ_holo_aligned_predicted_protein.pdb +7ECR_SIN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ECR_SIN_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O|O=C(O)CCC(=O)O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|O[C@H]1[C@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ECR_SIN_holo_aligned_predicted_protein.pdb +7A9E_R4W,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9E_R4W_holo_aligned_predicted_protein.pdb,CCS(C)(=O)=O|OCC(O)CO|OCC(O)CO|OCCO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9E_R4W_holo_aligned_predicted_protein.pdb +8DP2_UMA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DP2_UMA_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)O|CC(=O)[O-]|NC(CO)CCCCNC(O)O|O=C(O)CCC(=O)O|O=P([O-])([O-])[O-]|OCC(O)CO|OCC(O)CO|OCCOCCOCCOCCOCCOCCOCCOCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DP2_UMA_holo_aligned_predicted_protein.pdb +7ZF0_DHR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZF0_DHR_holo_aligned_predicted_protein.pdb,N#C[C@@H](O)c1ccc(O)cc1|O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZF0_DHR_holo_aligned_predicted_protein.pdb +7F51_BA7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F51_BA7_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H]2O)[C@@H](O)[C@H]1O|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F51_BA7_holo_aligned_predicted_protein.pdb +7XFA_D9J,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XFA_D9J_holo_aligned_predicted_protein.pdb,Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XFA_D9J_holo_aligned_predicted_protein.pdb +8DKO_TFB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DKO_TFB_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)[C@@H]1CCCO1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DKO_TFB_holo_aligned_predicted_protein.pdb +6T88_MWQ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6T88_MWQ_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)CCc1cnc[nH]1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6T88_MWQ_holo_aligned_predicted_protein.pdb +7BCP_GCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BCP_GCO_holo_aligned_predicted_protein.pdb,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BCP_GCO_holo_aligned_predicted_protein.pdb +7NF0_BYN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF0_BYN_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|Cc1cc2c3c(c1C)C(C)(C)C[C@@H](O)N3c1c(nc(O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O|O=[N+]([O-])[O-]|[K+]|[K+]|[K+]|[K+]|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF0_BYN_holo_aligned_predicted_protein.pdb +7QE4_NGA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QE4_NGA_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O|[Cl-]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QE4_NGA_holo_aligned_predicted_protein.pdb +7M3H_YPV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M3H_YPV_holo_aligned_predicted_protein.pdb,CCCCc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M3H_YPV_holo_aligned_predicted_protein.pdb +6Z2C_Q5E,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z2C_Q5E_holo_aligned_predicted_protein.pdb,O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z2C_Q5E_holo_aligned_predicted_protein.pdb +8A2D_KXY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A2D_KXY_holo_aligned_predicted_protein.pdb,Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn([C@@H](C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A2D_KXY_holo_aligned_predicted_protein.pdb +7NGW_UAW,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NGW_UAW_holo_aligned_predicted_protein.pdb,CC1CCN(C(=O)Nc2ccc(O)cc2)CC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NGW_UAW_holo_aligned_predicted_protein.pdb +7KZ9_XN7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KZ9_XN7_holo_aligned_predicted_protein.pdb,O=C(CNCCO)NCCO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KZ9_XN7_holo_aligned_predicted_protein.pdb +7UAS_MBU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAS_MBU_holo_aligned_predicted_protein.pdb,CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAS_MBU_holo_aligned_predicted_protein.pdb +7YZU_DO7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7YZU_DO7_holo_aligned_predicted_protein.pdb,CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7YZU_DO7_holo_aligned_predicted_protein.pdb +7VKZ_NOJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VKZ_NOJ_holo_aligned_predicted_protein.pdb,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VKZ_NOJ_holo_aligned_predicted_protein.pdb +7ROR_69X,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROR_69X_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O|O=C([O-])CC(=O)[O-]|O=C([O-])CC(=O)[O-]|O=C([O-])CC(=O)[O-]|O=C([O-])CC(=O)[O-]|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROR_69X_holo_aligned_predicted_protein.pdb +8AY3_OE3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AY3_OE3_holo_aligned_predicted_protein.pdb,CCn1c(=O)cc(C)c2cc(CNS(=O)(=O)c3ccccc3)ccc21|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AY3_OE3_holo_aligned_predicted_protein.pdb +7C8Q_DSG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C8Q_DSG_holo_aligned_predicted_protein.pdb,NC(=O)C[C@@H](N)C(=O)O|O=CO|O=CO|O=CO|O=CO|O=CO|[HH]|[HH]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C8Q_DSG_holo_aligned_predicted_protein.pdb +7XRL_FWK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XRL_FWK_holo_aligned_predicted_protein.pdb,CC1CC2C(CC1C)N1CN2[C@H]2O[C@H](CO)[C@@H](O[PH](O)(O)O[C@H](C)CNC(O)CC[C@@]3(C)C4C(C)[C@@H]5[C@@H](CCC(N)O)C(C)(C)[C@H]6C[C@@H]7[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@@H]8C(C)[C@@H]9[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@]%10(C)[C@@H]([C@@H]3CC(N)O)N4[Co@OH20+2]1(N78)(N56)N9%10)[C@H]2O|CC1CC2C(CC1C)N1CN2[C@H]2O[C@H](CO)[C@@H](O[PH](O)(O)O[C@H](C)CNC(O)CC[C@@]3(C)[C@@H]4C(C)[C@@H]5[C@@H](CCC(N)O)C(C)(C)[C@H]6C[C@@H]7[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@@H]8C(C)[C@@H]9[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@]%10(C)[C@@H]([C@@H]3CC(N)O)N4[Co@OH20+2]1(N78)(N56)N9%10)[C@H]2O|CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[C@H](O)CO|C[C@H](O)CO|[Ca+2]|[Ca+2]|[K+]|[K+]|[NH4+]|[NH4+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XRL_FWK_holo_aligned_predicted_protein.pdb +7CD9_FVR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CD9_FVR_holo_aligned_predicted_protein.pdb,CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OCc3ccccc3)cc2)C1|O=C(O)CC(O)(CC(=O)O)C(=O)O|O=C(O)CC(O)(CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CD9_FVR_holo_aligned_predicted_protein.pdb +7T3E_SLB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T3E_SLB_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T3E_SLB_holo_aligned_predicted_protein.pdb +6YJA_2BA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YJA_2BA_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(O)O[C@H]2[C@H]1O|OCC(O)CO|[Ca+2]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YJA_2BA_holo_aligned_predicted_protein.pdb +7LT0_ONJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LT0_ONJ_holo_aligned_predicted_protein.pdb,Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1C,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LT0_ONJ_holo_aligned_predicted_protein.pdb +7D6O_MTE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D6O_MTE_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2|O=C([O-])[O-]|O=C([O-])[O-]|O=[Mo](=O)S|O=[Mo](=O)S|O=c1nc2[nH][nH]cc-2c(=O)[nH]1|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D6O_MTE_holo_aligned_predicted_protein.pdb +7UJ4_OQ4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ4_OQ4_holo_aligned_predicted_protein.pdb,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ4_OQ4_holo_aligned_predicted_protein.pdb +7OSO_0V1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OSO_0V1_holo_aligned_predicted_protein.pdb,OCC[C@H](O)CO|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OSO_0V1_holo_aligned_predicted_protein.pdb +7AFX_R9K,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AFX_R9K_holo_aligned_predicted_protein.pdb,Cc1cccc2c(-c3ccccc3Cl)c(C(=O)O)[nH]c12|N|N|O=CO|O=CO|O=CO|O=CO|O=CO|O=CO|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AFX_R9K_holo_aligned_predicted_protein.pdb +7T1D_E7K,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T1D_E7K_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T1D_E7K_holo_aligned_predicted_protein.pdb +7R9N_F97,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R9N_F97_holo_aligned_predicted_protein.pdb,CC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R9N_F97_holo_aligned_predicted_protein.pdb +7MGT_ZD4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGT_ZD4_holo_aligned_predicted_protein.pdb,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGT_ZD4_holo_aligned_predicted_protein.pdb +7MYU_ZR7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MYU_ZR7_holo_aligned_predicted_protein.pdb,COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MYU_ZR7_holo_aligned_predicted_protein.pdb +7RH3_59O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RH3_59O_holo_aligned_predicted_protein.pdb,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RH3_59O_holo_aligned_predicted_protein.pdb +7OMX_CNA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OMX_CNA_holo_aligned_predicted_protein.pdb,N#C[S-]|NC(=O)c1ccc[n+]([C@@H]2C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OMX_CNA_holo_aligned_predicted_protein.pdb +7NXO_UU8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NXO_UU8_holo_aligned_predicted_protein.pdb,CC1NC[C@H](CO[PH](O)(O)O)C(C)C1O|CC1NC[C@H](CO[PH](O)(O)O)C(C)C1O|Cc1ccccc1Oc1cc(-n2c(=O)cc(S(=O)(=O)c3ccccc3)[nH]c2=O)c(F)cc1C#N|OCC(O)CO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NXO_UU8_holo_aligned_predicted_protein.pdb +8DHG_T78,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DHG_T78_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)c1=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=C(O)c1cc(=O)[nH]c(=O)[nH]1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DHG_T78_holo_aligned_predicted_protein.pdb +7NPL_UKZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NPL_UKZ_holo_aligned_predicted_protein.pdb,CCC[C@@H](NC(=O)c1cccc2c1CC(=O)N2)[C@@H](O)c1cccc(Cl)c1C|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NPL_UKZ_holo_aligned_predicted_protein.pdb +7PRM_81I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRM_81I_holo_aligned_predicted_protein.pdb,O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRM_81I_holo_aligned_predicted_protein.pdb +7WDT_NGS,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WDT_NGS_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WDT_NGS_holo_aligned_predicted_protein.pdb +7UAW_MF6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAW_MF6_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](O[C@@H]1[C@@H]2O)[C@H](O)[C@@H]3O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAW_MF6_holo_aligned_predicted_protein.pdb +7W05_GMP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W05_GMP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W05_GMP_holo_aligned_predicted_protein.pdb +7UJF_R3V,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJF_R3V_holo_aligned_predicted_protein.pdb,C[C@H]1CCN(CCOc2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)C1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJF_R3V_holo_aligned_predicted_protein.pdb +8D39_QDB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D39_QDB_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|O=C(O)c1ccc(C(=O)c2ccccc2)cc1|[Cl-]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D39_QDB_holo_aligned_predicted_protein.pdb +7F5D_EUO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F5D_EUO_holo_aligned_predicted_protein.pdb,CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F5D_EUO_holo_aligned_predicted_protein.pdb +7BMI_U4B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BMI_U4B_holo_aligned_predicted_protein.pdb,O=C(O)c1ccnc(C(=O)O)c1F|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BMI_U4B_holo_aligned_predicted_protein.pdb +7KB1_WBJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KB1_WBJ_holo_aligned_predicted_protein.pdb,C=C/C(=N\Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O|COCCOCCO|Cc1ncc(COP(=O)(O)O)c(C=O)c1O|[Mg+2]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KB1_WBJ_holo_aligned_predicted_protein.pdb +7Q5I_I0F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q5I_I0F_holo_aligned_predicted_protein.pdb,CC1NCC(CO[PH](O)(O)O)C(CNCCCCC(N)CO)C1O|CN(C)c1ccc(/C=C(\C#N)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1|O=C([O-])[O-]|O=C([O-])[O-]|O=C([O-])[O-]|OCCS,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q5I_I0F_holo_aligned_predicted_protein.pdb +7R7R_AWJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R7R_AWJ_holo_aligned_predicted_protein.pdb,Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R7R_AWJ_holo_aligned_predicted_protein.pdb +7L00_XCJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L00_XCJ_holo_aligned_predicted_protein.pdb,CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(-n4cccc4)n3)sc2c1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|OCC(O)CO|OCC(O)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L00_XCJ_holo_aligned_predicted_protein.pdb +7BJJ_TVW,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BJJ_TVW_holo_aligned_predicted_protein.pdb,Nc1ncnc2n[nH]cc12|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BJJ_TVW_holo_aligned_predicted_protein.pdb +7UQ3_O2U,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UQ3_O2U_holo_aligned_predicted_protein.pdb,O=C(O)C[C@@H]1CC(=O)N(O)C1=O|OCC(O)CO|OCC(O)CO|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UQ3_O2U_holo_aligned_predicted_protein.pdb +7XQZ_FPF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XQZ_FPF_holo_aligned_predicted_protein.pdb,CC(C)=CCC/C(C)=C/CC/C(C)=C(\F)CO[P@@](=O)(O)OP(=O)(O)O|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XQZ_FPF_holo_aligned_predicted_protein.pdb +7B2C_TP7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B2C_TP7_holo_aligned_predicted_protein.pdb,CC(CCC(N)CO)NC(N)[NH3+]|CC(CCC(N)CO)NC(N)[NH3+]|CC(N)(CO)CCC(N)O|CC(N)(CO)CCC(N)O|CCC(C)(C)C(N)CO|CCC(C)(C)C(N)CO|CCOC[C@H](C)OC[C@H](C)O|CN1CNC(CC(N)CO)C1|CN1CNC(CC(N)CO)C1|CN1CNCC1CC(N)CO|CN1CNCC1CC(N)CO|CSCC(N)CO|CSCC(N)CO|C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O|C[C@H](O)CO[C@@H](C)CO[C@H](C)CO|C[C@H]1C[C@]2(C)C3=N4->[Ni@SP2]56<-N7=C(C[C@@H]4[C@H]2CC(=O)O)[C@@](C)(CC(N)=O)[C@H](CCC(=O)O)[C@@H]7C[C@]24NC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C(=N->54)C=C2[C@@H](CC(=O)O)[C@H](CCC(=O)O)C(=C3C1=O)N26|C[C@H]1C[C@]2(C)C3=N4->[Ni@SP2]56<-N7=C(C[C@@H]4[C@H]2CC(=O)O)[C@@](C)(CC(N)=O)[C@H](CCC(=O)O)[C@@H]7C[C@]24NC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C(=N->54)C=C2[C@@H](CC(=O)O)[C@H](CCC(=O)O)C(=C3C1=O)N26|NCCS|NCCS|O=S(=O)(O)CCS|O=S(=O)(O)CCS|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[Mg+2]|[NH3+]C(CO)(CO)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B2C_TP7_holo_aligned_predicted_protein.pdb +7JMV_4NC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JMV_4NC_holo_aligned_predicted_protein.pdb,O=[N+]([O-])c1ccc(O)c(O)c1|[Ca+2]|[Ca+2]|[K+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JMV_4NC_holo_aligned_predicted_protein.pdb +7BNH_BEZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BNH_BEZ_holo_aligned_predicted_protein.pdb,O=C(O)c1ccccc1|O=S(=O)([O-])CC[NH+]1CCOCC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BNH_BEZ_holo_aligned_predicted_protein.pdb +8FO5_Y4U,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FO5_Y4U_holo_aligned_predicted_protein.pdb,CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FO5_Y4U_holo_aligned_predicted_protein.pdb +7ZU2_DHT,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZU2_DHT_holo_aligned_predicted_protein.pdb,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZU2_DHT_holo_aligned_predicted_protein.pdb +7A9H_TPP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9H_TPP_holo_aligned_predicted_protein.pdb,C=O|Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9H_TPP_holo_aligned_predicted_protein.pdb +7DUA_HJ0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DUA_HJ0_holo_aligned_predicted_protein.pdb,Cc1cc(NC(=O)c2cn(C3(C)CC3)c3ncnc(N)c23)n[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DUA_HJ0_holo_aligned_predicted_protein.pdb +7P5T_5YG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P5T_5YG_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)[C@@H](C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N34)(N87)N56|COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1|[Br-]|[Br-]|[Br-]|[K+]|[K+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P5T_5YG_holo_aligned_predicted_protein.pdb +7RNI_60I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RNI_60I_holo_aligned_predicted_protein.pdb,CC(C)=CCOP(=O)(O)OP(=O)(O)O|CC=O|CC=O|Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1|[HH]|[Mg+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RNI_60I_holo_aligned_predicted_protein.pdb +7WCF_ACP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WCF_ACP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WCF_ACP_holo_aligned_predicted_protein.pdb +6M73_FNR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M73_FNR_holo_aligned_predicted_protein.pdb,CC(=O)C(=O)O|C[C@@H](O)C(=O)O|Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2|OCCO|OCCO|OCCO|OCCOCCOCCO|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M73_FNR_holo_aligned_predicted_protein.pdb +6ZK5_IMH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZK5_IMH_holo_aligned_predicted_protein.pdb,OCCO|OCCO|OCCOCCOCCO|OC[C@H]1N[C@@H](c2c[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZK5_IMH_holo_aligned_predicted_protein.pdb +8G6P_API,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G6P_API_holo_aligned_predicted_protein.pdb,NC(CO)CCCCNC(O)O|N[C@H](CCC[C@H](N)C(=O)O)C(=O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G6P_API_holo_aligned_predicted_protein.pdb +7VC5_9SF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VC5_9SF_holo_aligned_predicted_protein.pdb,Cc1cc(N2CC[C@@](C#N)(C3(C)CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cnn(C)c3)c2)n1|O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VC5_9SF_holo_aligned_predicted_protein.pdb +7ZZW_KKW,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZZW_KKW_holo_aligned_predicted_protein.pdb,O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1CCN(c2nccc3ccsc23)CC1|O=S(=O)([O-])CC[NH2+]C1CCCCC1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCO|[Ca+2]|[Ca+2]|[Ca+2]|[Na+]|[Na+]|[Na+]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZZW_KKW_holo_aligned_predicted_protein.pdb +7R6J_2I7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R6J_2I7_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(-c2ncccn2)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCN(CCO)C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R6J_2I7_holo_aligned_predicted_protein.pdb +7NR8_UOE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NR8_UOE_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|C[C@H](C(=O)N[C@H](CO)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|[HH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NR8_UOE_holo_aligned_predicted_protein.pdb +8HO0_3ZI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HO0_3ZI_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5[C@@H](CCC(O)O)C(C)C6CC7C(CC)[C@H](C)C8CC1N2[Fe@SP3](N34)(N78)N65|O=C1N[C@@H](Cc2c[nH]c3c(F)cccc23)C(=O)N2CCC[C@@H]12|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HO0_3ZI_holo_aligned_predicted_protein.pdb +7XBV_APC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XBV_APC_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)C[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XBV_APC_holo_aligned_predicted_protein.pdb +7UXS_OJC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UXS_OJC_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](O[C@H]2[C@H]1O)[C@H](O)[C@@H]3O|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UXS_OJC_holo_aligned_predicted_protein.pdb +7WPW_F15,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WPW_F15_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCC(=O)O|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WPW_F15_holo_aligned_predicted_protein.pdb +8CSD_C5P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CSD_C5P_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|OC[C@@H](O)[C@H]1O[C@@H](C(O)O)C[C@@H](O)[C@H]1O|OC[C@@H](O)[C@H]1O[C@@H](C(O)O)C[C@@H](O)[C@H]1O|[Cl-]|[Cl-]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CSD_C5P_holo_aligned_predicted_protein.pdb +8AEM_LVF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AEM_LVF_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|N#CCc1c[nH]c2ccc(Cl)cc12|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AEM_LVF_holo_aligned_predicted_protein.pdb +7Q25_8J9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q25_8J9_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCOCCO|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Cl-]|[Cl-]|[HH]|[HH]|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q25_8J9_holo_aligned_predicted_protein.pdb +6ZPB_3D1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZPB_3D1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1|[Co+2]|[Co+2]|[Co+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZPB_3D1_holo_aligned_predicted_protein.pdb +7TSF_H4B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TSF_H4B_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7[C@@H](CC)C(C)C8CC1N2[Fe@SP1](N34)(N65)N87|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1|Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TSF_H4B_holo_aligned_predicted_protein.pdb +7LJN_GTP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LJN_GTP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LJN_GTP_holo_aligned_predicted_protein.pdb +7E4L_MDN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7E4L_MDN_holo_aligned_predicted_protein.pdb,O=P(O)(O)CP(=O)(O)O|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7E4L_MDN_holo_aligned_predicted_protein.pdb +7N7B_T3F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7B_T3F_holo_aligned_predicted_protein.pdb,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](C)[C@H](O)[C@H](N)[C@H]3O)O2)c(=O)[nH]c1=O|Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O|Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7B_T3F_holo_aligned_predicted_protein.pdb +7JHQ_VAJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JHQ_VAJ_holo_aligned_predicted_protein.pdb,NC(CO)CCCCNC(O)O|NC(CO)CCCCNC(O)O|NC(CO)CCCCNC(O)O|NC(CO)CCCCNC(O)O|O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Cl-]|[Cl-]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JHQ_VAJ_holo_aligned_predicted_protein.pdb +7WKL_CAQ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WKL_CAQ_holo_aligned_predicted_protein.pdb,O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|Oc1ccccc1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WKL_CAQ_holo_aligned_predicted_protein.pdb +8AP0_PRP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AP0_PRP_holo_aligned_predicted_protein.pdb,Nc1c(C(=O)O)n[nH]c1C(=O)O|O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O|OCC(O)CO|OCC(O)CO|[K+]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AP0_PRP_holo_aligned_predicted_protein.pdb +7V3S_5I9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3S_5I9_holo_aligned_predicted_protein.pdb,O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3Oc3ccccc3N4)c(F)c2)CC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3S_5I9_holo_aligned_predicted_protein.pdb +7XPO_UPG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XPO_UPG_holo_aligned_predicted_protein.pdb,C=O|N|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH]([O-])(O)OC[C@H]2O[C@@H]([NH3+])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O|O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XPO_UPG_holo_aligned_predicted_protein.pdb +7KC5_BJZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KC5_BJZ_holo_aligned_predicted_protein.pdb,CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KC5_BJZ_holo_aligned_predicted_protein.pdb +7NSW_HC4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NSW_HC4_holo_aligned_predicted_protein.pdb,O=C(O)/C=C/c1ccc(O)cc1|OCCO|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NSW_HC4_holo_aligned_predicted_protein.pdb +7RWS_4UR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RWS_4UR_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RWS_4UR_holo_aligned_predicted_protein.pdb +7VBU_6I4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VBU_6I4_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CS(C)=O|CS(C)=O|Cc1ccc2c(n1)[nH]c1c(C3CC3)cccc12|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VBU_6I4_holo_aligned_predicted_protein.pdb +7QTA_URI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QTA_URI_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCCN(CCO)C(CO)(CO)CO|OCCN(CCO)C(CO)(CO)CO|[Na+]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QTA_URI_holo_aligned_predicted_protein.pdb +7WQQ_5Z6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WQQ_5Z6_holo_aligned_predicted_protein.pdb,CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WQQ_5Z6_holo_aligned_predicted_protein.pdb +8D5D_5DK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D5D_5DK_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H](CCCNC(=N)N)C(=O)O)c1O|OCC(O)CO|OCC(O)CO|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D5D_5DK_holo_aligned_predicted_protein.pdb +7Q27_8KC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q27_8KC_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|OB(O)O|OB(O)O|OB(O)O|OB(O)O|OB(O)O|OCCO|OCCO|OCCO|OCCOCCOCCOCCOCCO|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Cl-]|[Cl-]|[Zn+2]|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q27_8KC_holo_aligned_predicted_protein.pdb +7ED2_A3P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ED2_A3P_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ED2_A3P_holo_aligned_predicted_protein.pdb +6YT6_PKE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YT6_PKE_holo_aligned_predicted_protein.pdb,CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YT6_PKE_holo_aligned_predicted_protein.pdb +7JG0_GAR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JG0_GAR_holo_aligned_predicted_protein.pdb,NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1nc2sc(CCCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JG0_GAR_holo_aligned_predicted_protein.pdb +8EYE_X4I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EYE_X4I_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|O=C(CNc1cc(F)cc(F)c1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EYE_X4I_holo_aligned_predicted_protein.pdb +7O1T_5X8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O1T_5X8_holo_aligned_predicted_protein.pdb,CC(=O)C(=O)O|C[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|[C-]#N|[Fe+2]|[I-]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O1T_5X8_holo_aligned_predicted_protein.pdb +6Z4N_Q7B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z4N_Q7B_holo_aligned_predicted_protein.pdb,CC1C(O)[C@@H](C)NC[C@H]1CO[PH](O)(O)O|CC1[C@H](CO[PH](O)(O)O)CN[C@@H](C)[C@@H]1O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1ccc(C[C@@]2(C(=O)O)C[C@H]2c2ccccc2)cc1|OCC(O)CO|OCC(O)CO|[Co+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z4N_Q7B_holo_aligned_predicted_protein.pdb +7WL4_JFU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb,CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb +8SLG_G5A,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb +7L7C_XQ1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb,COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1|[Cu+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb +7NLV_UJE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb +7VYJ_CA0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb,NC(=O)OP(=O)(O)O|NC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Fe+3]|[Fe+3],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb +7PUV_84Z,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb,COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb +7RSV_7IQ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb,C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb +7QGP_DJ8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb,Cc1cc(Cl)ccc1CNC(=O)Nc1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1|OCCO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb diff --git a/forks/NeuralPLexer/inference/neuralplexer_dockgen_inputs.csv b/forks/NeuralPLexer/inference/neuralplexer_dockgen_inputs.csv index 5d631f92..d813da77 100644 --- a/forks/NeuralPLexer/inference/neuralplexer_dockgen_inputs.csv +++ b/forks/NeuralPLexer/inference/neuralplexer_dockgen_inputs.csv @@ -1,92 +1,123 @@ id,input_receptor,input_ligand,input_template -5u82_2_ZN0_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5u82_2_ZN0_0_holo_aligned_predicted_protein.pdb,CC[SnH](CC)CC,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5u82_2_ZN0_0_holo_aligned_predicted_protein.pdb -4zav_1_4LS_8,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4zav_1_4LS_8_holo_aligned_predicted_protein.pdb,CC(C)CCN1C2CC(C)[C@@H](C)CC2N(C[C@H](O)[C@H](O)[C@H](O)CO[PH](O)(O)O)[C@H]2NC(O)N[C@@H](O)C21,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4zav_1_4LS_8_holo_aligned_predicted_protein.pdb -4rpj_1_UDP_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpj_1_UDP_0_holo_aligned_predicted_protein.pdb,OC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]2O)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpj_1_UDP_0_holo_aligned_predicted_protein.pdb -3he3_5_UDP_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3he3_5_UDP_0_holo_aligned_predicted_protein.pdb,OC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]2O)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3he3_5_UDP_0_holo_aligned_predicted_protein.pdb -4kgx_1_CTP_5,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4kgx_1_CTP_5_holo_aligned_predicted_protein.pdb,NC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]2O)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4kgx_1_CTP_5_holo_aligned_predicted_protein.pdb -4phs_1_UDP_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phs_1_UDP_0_holo_aligned_predicted_protein.pdb,OC1CCN([C@@H]2O[C@H](CO[PH](O)([OH2+])O[PH](O)(O)[OH2+])[C@@H](O)[C@H]2O)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phs_1_UDP_0_holo_aligned_predicted_protein.pdb -1tkg_1_SSA_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tkg_1_SSA_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](COS(O)(O)NC(O)[C@@H](N)CO)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tkg_1_SSA_0_holo_aligned_predicted_protein.pdb -5k63_1_ASN-GLY_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k63_1_ASN-GLY_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)C(O)NCCO,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k63_1_ASN-GLY_0_holo_aligned_predicted_protein.pdb -1u8u_1_OCA_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1u8u_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(O)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1u8u_1_OCA_0_holo_aligned_predicted_protein.pdb -5mh1_1_BMA_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5mh1_1_BMA_0_holo_aligned_predicted_protein.pdb,OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5mh1_1_BMA_0_holo_aligned_predicted_protein.pdb -1i8t_1_FAD_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1i8t_1_FAD_1_holo_aligned_predicted_protein.pdb,CC1CC2NC3C(O)NC(O)NC3N(C[C@H](O)[C@H](O)[C@H](O)CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@@H](N4CNC5C(N)NCNC54)[C@H](O)[C@@H]3O)C2CC1C,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1i8t_1_FAD_1_holo_aligned_predicted_protein.pdb -1v2g_1_OCA_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v2g_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(O)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v2g_1_OCA_0_holo_aligned_predicted_protein.pdb -5hqx_1_EDZ_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hqx_1_EDZ_0_holo_aligned_predicted_protein.pdb,OCC[C@H]1CCCC[C@@H]1NC(O)N[C@H]1CNNS1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hqx_1_EDZ_0_holo_aligned_predicted_protein.pdb -4fyv_1_DCP_2,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyv_1_DCP_2_holo_aligned_predicted_protein.pdb,NC1CCN([C@H]2C[C@H](O)[C@@H](CO[PH](O)(O)O[PH](O)(O)O[PH](O)(O)O)O2)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyv_1_DCP_2_holo_aligned_predicted_protein.pdb -4pfx_1_UDP_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4pfx_1_UDP_0_holo_aligned_predicted_protein.pdb,OC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]2O)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4pfx_1_UDP_0_holo_aligned_predicted_protein.pdb -3o7j_1_2AL_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o7j_1_2AL_0_holo_aligned_predicted_protein.pdb,NC(O)NC1NC(O)NC1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o7j_1_2AL_0_holo_aligned_predicted_protein.pdb -4mos_1_GAF_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mos_1_GAF_1_holo_aligned_predicted_protein.pdb,OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mos_1_GAF_1_holo_aligned_predicted_protein.pdb -5enq_1_5QE_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5enq_1_5QE_0_holo_aligned_predicted_protein.pdb,CC(O)NC1CCC(CCSC2NC(N3C[C@@H](C)O[C@@H](C)C3)[C@@H]3COC(C)(C)CC3C2CN)CC1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5enq_1_5QE_0_holo_aligned_predicted_protein.pdb -5fxd_1_H7Y_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxd_1_H7Y_1_holo_aligned_predicted_protein.pdb,CCC[C@H]1CCC(O)C(OC)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxd_1_H7Y_1_holo_aligned_predicted_protein.pdb -4cdn_2_FAD_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cdn_2_FAD_0_holo_aligned_predicted_protein.pdb,CC1CC2NC3C(O)NC(O)NC3N(C[C@H](O)[C@H](O)[C@H](O)CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@@H](N4CNC5C(N)NCNC54)[C@H](O)[C@@H]3O)C2C[C@H]1C,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cdn_2_FAD_0_holo_aligned_predicted_protein.pdb -6yap_1_OHZ_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yap_1_OHZ_0_holo_aligned_predicted_protein.pdb,OCC[C@H]1CCCC[C@@H]1NC(O)N[C@H]1CC(Cl)C[C@H](OC(F)(F)F)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yap_1_OHZ_0_holo_aligned_predicted_protein.pdb -4fyw_1_CTP_4,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyw_1_CTP_4_holo_aligned_predicted_protein.pdb,NC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]2O)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyw_1_CTP_4_holo_aligned_predicted_protein.pdb -2g7c_1_NAG-GAL-GLA_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2g7c_1_NAG-GAL-GLA_1_holo_aligned_predicted_protein.pdb,CC(O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2g7c_1_NAG-GAL-GLA_1_holo_aligned_predicted_protein.pdb -3ad7_1_NAD_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad7_1_NAD_0_holo_aligned_predicted_protein.pdb,N[C@H](O)C1CCCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@@H](N4CNC5[C@H](N)NCN[C@H]54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad7_1_NAD_0_holo_aligned_predicted_protein.pdb -3qrc_2_GU4-YYJ_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3qrc_2_GU4-YYJ_0_holo_aligned_predicted_protein.pdb,OS(O)(O)OC[C@H]1O[C@@](COS(O)(O)O)(O[C@H]2O[C@H](COS(O)(O)O)[C@@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@H]2OS(O)(O)O)[C@@H](OS(O)(O)O)[C@@H]1OS(O)(O)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3qrc_2_GU4-YYJ_0_holo_aligned_predicted_protein.pdb -2gag_1_FOA_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_FOA_0_holo_aligned_predicted_protein.pdb,OC(O)C1CCCO1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_FOA_0_holo_aligned_predicted_protein.pdb -6ur1_2_AT3_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ur1_2_AT3_0_holo_aligned_predicted_protein.pdb,C[C@@H](O)SCC[N+](C)(C)C,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ur1_2_AT3_0_holo_aligned_predicted_protein.pdb -3gf4_1_FAD_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_FAD_1_holo_aligned_predicted_protein.pdb,CC1CC2NC3C(O)NC(O)NC3N(C[C@H](O)[C@H](O)[C@H](O)CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@@H](N4CNC5C4NCN[C@H]5N)[C@H](O)[C@@H]3O)C2CC1C,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_FAD_1_holo_aligned_predicted_protein.pdb -3ub7_1_ACM_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub7_1_ACM_1_holo_aligned_predicted_protein.pdb,CC(N)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub7_1_ACM_1_holo_aligned_predicted_protein.pdb -6yaq_1_OHZ_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yaq_1_OHZ_0_holo_aligned_predicted_protein.pdb,OCCC1CCCC[C@H]1N[C@H](O)N[C@H]1C[C@@H](Cl)C[C@@H](OC(F)(F)F)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yaq_1_OHZ_0_holo_aligned_predicted_protein.pdb -3ad9_1_NAD_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad9_1_NAD_0_holo_aligned_predicted_protein.pdb,NC1NCNC2[C@@H]1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)OC[C@H]2O[C@@H](N3CCCC([C@H](N)O)C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad9_1_NAD_0_holo_aligned_predicted_protein.pdb -2hs3_1_FGR_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hs3_1_FGR_0_holo_aligned_predicted_protein.pdb,OCNCC(O)N[C@@H]1O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hs3_1_FGR_0_holo_aligned_predicted_protein.pdb -5enp_1_5QF_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5enp_1_5QF_0_holo_aligned_predicted_protein.pdb,COCCN1CCN([C@@H]2NC(SCC[C@H]3CCC(OC)[C@@H](OC)C3)[C@H](CN)[C@H]3CC(C)(C)OCC23)CC1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5enp_1_5QF_0_holo_aligned_predicted_protein.pdb -6a71_1_9UX_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6a71_1_9UX_0_holo_aligned_predicted_protein.pdb,O[Mo@]12S[Mo@@]1(O)S2,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6a71_1_9UX_0_holo_aligned_predicted_protein.pdb -2vdf_1_OCT_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vdf_1_OCT_0_holo_aligned_predicted_protein.pdb,CCCCCCCC,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vdf_1_OCT_0_holo_aligned_predicted_protein.pdb -4uuw_1_AMP_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uuw_1_AMP_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uuw_1_AMP_0_holo_aligned_predicted_protein.pdb -2q37_1_3AL_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q37_1_3AL_0_holo_aligned_predicted_protein.pdb,NC(O)N[C@H]1NC(O)NC1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q37_1_3AL_0_holo_aligned_predicted_protein.pdb -5k62_1_ASN-VAL_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k62_1_ASN-VAL_0_holo_aligned_predicted_protein.pdb,CC(C)[C@@H](CO)NC(O)[C@@H](N)CC(N)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k62_1_ASN-VAL_0_holo_aligned_predicted_protein.pdb -3inr_1_GDU_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3inr_1_GDU_0_holo_aligned_predicted_protein.pdb,OC[C@H]1O[C@H](O[PH](O)(O)O[PH](O)(O)OC[C@H]2O[C@@H](N3CCC(O)NC3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3inr_1_GDU_0_holo_aligned_predicted_protein.pdb -2ze9_1_PD7_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2ze9_1_PD7_0_holo_aligned_predicted_protein.pdb,CCCCCCC(O)OC[C@H](CO[PH](O)(O)O)OC(O)CCCCCC,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2ze9_1_PD7_0_holo_aligned_predicted_protein.pdb -3gf4_1_U5P_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_U5P_0_holo_aligned_predicted_protein.pdb,OC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]2O)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_U5P_0_holo_aligned_predicted_protein.pdb -4phr_1_UDP_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phr_1_UDP_0_holo_aligned_predicted_protein.pdb,OC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]2O)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phr_1_UDP_0_holo_aligned_predicted_protein.pdb -3o01_2_DXC_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o01_2_DXC_0_holo_aligned_predicted_protein.pdb,C[C@H](CCC(O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o01_2_DXC_0_holo_aligned_predicted_protein.pdb -5b5s_1_BOG_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5b5s_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5b5s_1_BOG_0_holo_aligned_predicted_protein.pdb -5hmr_1_FDZ_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hmr_1_FDZ_0_holo_aligned_predicted_protein.pdb,OC(NC1CNNS1)N[C@H]1CCC[C@H](OC(F)(F)F)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hmr_1_FDZ_0_holo_aligned_predicted_protein.pdb -2wwc_1_CHT_2,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wwc_1_CHT_2_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wwc_1_CHT_2_holo_aligned_predicted_protein.pdb -2v5e_1_GU4-YYJ_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v5e_1_GU4-YYJ_0_holo_aligned_predicted_protein.pdb,OS(O)(O)OC[C@H]1O[C@@](COS(O)(O)O)(O[C@H]2O[C@H](COS(O)(O)O)[C@@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@H]2OS(O)(O)O)[C@@H](OS(O)(O)O)[C@@H]1OS(O)(O)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v5e_1_GU4-YYJ_0_holo_aligned_predicted_protein.pdb -3zjx_1_BOG_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zjx_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zjx_1_BOG_0_holo_aligned_predicted_protein.pdb -5fxf_1_BEZ_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxf_1_BEZ_0_holo_aligned_predicted_protein.pdb,OC(O)C1CCCCC1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxf_1_BEZ_0_holo_aligned_predicted_protein.pdb -6uqy_2_AT3_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6uqy_2_AT3_0_holo_aligned_predicted_protein.pdb,C[C@@H](O)SCC[N+](C)(C)C,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6uqy_2_AT3_0_holo_aligned_predicted_protein.pdb -5hhz_1_ZME_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hhz_1_ZME_0_holo_aligned_predicted_protein.pdb,CC1CCN(C2NCNC3NCNC32)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hhz_1_ZME_0_holo_aligned_predicted_protein.pdb -4xdr_1_ADN_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xdr_1_ADN_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xdr_1_ADN_0_holo_aligned_predicted_protein.pdb -3ub9_1_NHY_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub9_1_NHY_1_holo_aligned_predicted_protein.pdb,N[C@@H](O)NO,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub9_1_NHY_1_holo_aligned_predicted_protein.pdb -6npp_1_KWG_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6npp_1_KWG_0_holo_aligned_predicted_protein.pdb,[O-]C(O)C1CCCC(CCC2CCCCC2)C1N1CCCC1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6npp_1_KWG_0_holo_aligned_predicted_protein.pdb -2wab_1_BGC-BGC-BGC-BGC-BGC_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wab_1_BGC-BGC-BGC-BGC-BGC_0_holo_aligned_predicted_protein.pdb,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wab_1_BGC-BGC-BGC-BGC-BGC_0_holo_aligned_predicted_protein.pdb -4rpm_1_HXC_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpm_1_HXC_0_holo_aligned_predicted_protein.pdb,CCCCCC(O)SC,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpm_1_HXC_0_holo_aligned_predicted_protein.pdb -3k8l_1_GLC-GLC-GLC-GLC-GLC_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3k8l_1_GLC-GLC-GLC-GLC-GLC_0_holo_aligned_predicted_protein.pdb,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3k8l_1_GLC-GLC-GLC-GLC-GLC_0_holo_aligned_predicted_protein.pdb -1v97_1_MTE_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v97_1_MTE_1_holo_aligned_predicted_protein.pdb,NC1NC(O)[C@@H]2N[C@H]3C(S)C(S)[C@@H](CO[PH](O)(O)O)O[C@H]3NC2N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v97_1_MTE_1_holo_aligned_predicted_protein.pdb -5ae3_2_AWB_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ae3_2_AWB_1_holo_aligned_predicted_protein.pdb,CCCCCC[C@H]1C(O)O[C@H](C)[C@H](N[C@H](O)[C@@H]2CCC[C@H](NCO)[C@H]2O)C(O)O[C@@H](C)[C@@H]1OC(O)CC(C)C,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ae3_2_AWB_1_holo_aligned_predicted_protein.pdb -3ada_1_NAD_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ada_1_NAD_0_holo_aligned_predicted_protein.pdb,N[C@H](O)C1CCCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@@H](N4CN[C@@H]5[C@H](N)NCN[C@H]54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ada_1_NAD_0_holo_aligned_predicted_protein.pdb -3s6a_1_ANP_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3s6a_1_ANP_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](N)(O)O)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3s6a_1_ANP_0_holo_aligned_predicted_protein.pdb -2o5m_1_MNR_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2o5m_1_MNR_0_holo_aligned_predicted_protein.pdb,CCC1C(C)C2C[C@@H]3[C@H](C)[C@H](CCC(O)O)C4CC5[C@@H](CCC(O)O)C(C)C6CC7[C@@H](CC)[C@H](C)C8CC1N2[Mn@SP2](N65)(N87)N43,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2o5m_1_MNR_0_holo_aligned_predicted_protein.pdb -6xug_1_O1Q_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xug_1_O1Q_0_holo_aligned_predicted_protein.pdb,CC1CCC[C@H](N2NCC[C@H]2C2CC(Cl)C3NNN(C4CC[C@H]5CNNC5C4)C3C2)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xug_1_O1Q_0_holo_aligned_predicted_protein.pdb -2xrh_1_NIO_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xrh_1_NIO_1_holo_aligned_predicted_protein.pdb,OC(O)[C@H]1CCCNC1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xrh_1_NIO_1_holo_aligned_predicted_protein.pdb -2gf3_2_FOA_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gf3_2_FOA_1_holo_aligned_predicted_protein.pdb,OC(O)C1CCCO1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gf3_2_FOA_1_holo_aligned_predicted_protein.pdb -2xta_1_ACO_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xta_1_ACO_0_holo_aligned_predicted_protein.pdb,CCO[PH](O)(O)O[PH](O)(O)OC[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O[PH](O)(O)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xta_1_ACO_0_holo_aligned_predicted_protein.pdb -5eno_1_5QG_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5eno_1_5QG_0_holo_aligned_predicted_protein.pdb,CC1(C)CC2C(CO1)C(N1CCOCC1)NC(SCCC1CCCCC1)[C@@H]2CN,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5eno_1_5QG_0_holo_aligned_predicted_protein.pdb -2gag_1_NAD_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_NAD_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)OC[C@H]2O[C@@H](N3CCCC([C@H](N)O)C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_NAD_0_holo_aligned_predicted_protein.pdb -1o72_2_PC_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1o72_2_PC_0_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO[PH](O)(O)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1o72_2_PC_0_holo_aligned_predicted_protein.pdb -1za2_1_CTP_4,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1za2_1_CTP_4_holo_aligned_predicted_protein.pdb,NC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]2O)C(O)N1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1za2_1_CTP_4_holo_aligned_predicted_protein.pdb -5fxe_1_CIY_1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxe_1_CIY_1_holo_aligned_predicted_protein.pdb,CO[C@H]1CC(CCCO)CCC1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxe_1_CIY_1_holo_aligned_predicted_protein.pdb -2r4e_1_13P_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2r4e_1_13P_0_holo_aligned_predicted_protein.pdb,OC[C@@H](O)CO[PH](O)(O)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2r4e_1_13P_0_holo_aligned_predicted_protein.pdb -2vfu_1_MTL_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vfu_1_MTL_0_holo_aligned_predicted_protein.pdb,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vfu_1_MTL_0_holo_aligned_predicted_protein.pdb -4oal_2_245_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4oal_2_245_0_holo_aligned_predicted_protein.pdb,OC(NC1CCCCC1)N[C@H]1CCNC(Cl)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4oal_2_245_0_holo_aligned_predicted_protein.pdb -2x34_2_UQ8_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2x34_2_UQ8_0_holo_aligned_predicted_protein.pdb,COC1C(O)C(C)C(CCC(C)CCCC(C)CCCC(C)CCC[C@H](C)CCCC(C)CCC[C@H](C)CCCC(C)CCCC(C)C)C(O)C1OC,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2x34_2_UQ8_0_holo_aligned_predicted_protein.pdb -3uni_1_SAL_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3uni_1_SAL_0_holo_aligned_predicted_protein.pdb,OC(O)C1CCCCC1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3uni_1_SAL_0_holo_aligned_predicted_protein.pdb -3o02_2_JN3_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o02_2_JN3_0_holo_aligned_predicted_protein.pdb,C[C@H](CCC(O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o02_2_JN3_0_holo_aligned_predicted_protein.pdb -4mo2_2_FDA_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mo2_2_FDA_0_holo_aligned_predicted_protein.pdb,CC1CC2[C@@H](CC1C)N[C@H]1C(O)NC(O)N[C@H]1N2C[C@H](O)[C@H](O)[C@H](O)CO[PH](O)(O)O[PH](O)(O)OC[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mo2_2_FDA_0_holo_aligned_predicted_protein.pdb -5ent_1_MIY_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ent_1_MIY_0_holo_aligned_predicted_protein.pdb,CN(C)C1CCC(O)C2C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)C(C(N)O)[C@@H](O)[C@@]3(O)C(O)[C@@H]1C2O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ent_1_MIY_0_holo_aligned_predicted_protein.pdb -5ida_1_BMA_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ida_1_BMA_0_holo_aligned_predicted_protein.pdb,OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ida_1_BMA_0_holo_aligned_predicted_protein.pdb -5k66_1_ASN-GLU_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k66_1_ASN-GLU_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)C(O)N[C@H](CO)CCC(O)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k66_1_ASN-GLU_0_holo_aligned_predicted_protein.pdb -6yao_1_OJ2_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yao_1_OJ2_0_holo_aligned_predicted_protein.pdb,OCC[C@H]1CCCC[C@@H]1NC(O)N[C@H]1CCC[C@@H](OC(F)(F)F)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yao_1_OJ2_0_holo_aligned_predicted_protein.pdb -6qkr_1_FAD_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6qkr_1_FAD_0_holo_aligned_predicted_protein.pdb,CC1CC2NC3C(NC(O)N[C@H]3O)N(C[C@H](O)[C@H](O)[C@H](O)CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@@H](N4CNC5C4NCN[C@H]5N)[C@H](O)[C@@H]3O)C2CC1C,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6qkr_1_FAD_0_holo_aligned_predicted_protein.pdb -5enr_1_MBX_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5enr_1_MBX_0_holo_aligned_predicted_protein.pdb,CCC(O)NC1CCC(CCS[C@@H]2NC(N3C[C@H](C)O[C@@H](C)C3)C3COC(C)(C)CC3C2CN)CC1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/5enr_1_MBX_0_holo_aligned_predicted_protein.pdb -4h2f_1_ADN_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4h2f_1_ADN_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4h2f_1_ADN_0_holo_aligned_predicted_protein.pdb -6b1b_1_TMO_15,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6b1b_1_TMO_15_holo_aligned_predicted_protein.pdb,C[N+](C)(C)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/6b1b_1_TMO_15_holo_aligned_predicted_protein.pdb -4mig_1_G3F_2,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mig_1_G3F_2_holo_aligned_predicted_protein.pdb,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mig_1_G3F_2_holo_aligned_predicted_protein.pdb -1tke_1_SER_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tke_1_SER_0_holo_aligned_predicted_protein.pdb,N[C@@H](CO)C(O)O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tke_1_SER_0_holo_aligned_predicted_protein.pdb -4o95_1_245_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o95_1_245_0_holo_aligned_predicted_protein.pdb,OC(NC1CCCCC1)N[C@H]1CCNC(Cl)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o95_1_245_0_holo_aligned_predicted_protein.pdb -4qo5_1_NAG_2,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4qo5_1_NAG_2_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O,data/dockgen_set/dockgen_holo_aligned_predicted_structures/4qo5_1_NAG_2_holo_aligned_predicted_protein.pdb -2hk9_1_SKM_0,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hk9_1_SKM_0_holo_aligned_predicted_protein.pdb,OC(O)[C@H]1C[C@@H](O)[C@@H](O)[C@H](O)C1,data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hk9_1_SKM_0_holo_aligned_predicted_protein.pdb +5u82_2_ZN0_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5u82_2_ZN0_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC[SnH](CC)CC|[Br-]|[Br-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5u82_2_ZN0_0_holo_aligned_predicted_protein.pdb +5k45_2_GLU_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k45_2_GLU_1_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k45_2_GLU_1_holo_aligned_predicted_protein.pdb +6n19_2_K8V_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6n19_2_K8V_0_holo_aligned_predicted_protein.pdb,O=C(O)CCCC(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6n19_2_K8V_0_holo_aligned_predicted_protein.pdb +6paa_1_ASP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6paa_1_ASP_2_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6paa_1_ASP_2_holo_aligned_predicted_protein.pdb +4kgx_1_CTP_5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4kgx_1_CTP_5_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O|O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4kgx_1_CTP_5_holo_aligned_predicted_protein.pdb +1sij_1_PCD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1sij_1_PCD_0_holo_aligned_predicted_protein.pdb,NC1CCN([C@@H]2O[C@H](CO[PH](O)(O)O[PH](O)(O)OC[C@H]3O[C@H]4NC5NC(N)NC(O)C5N[C@H]4[C@@H]4S[Mo](O)(O)SC43)[C@@H](O)[C@H]2O)C(O)N1|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|[Cl-]|[Cl-]|[Cl-]|[Mg+2]|[Mg+2]|[O-][As]([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1sij_1_PCD_0_holo_aligned_predicted_protein.pdb +4phs_1_UDP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phs_1_UDP_0_holo_aligned_predicted_protein.pdb,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phs_1_UDP_0_holo_aligned_predicted_protein.pdb +1tkg_1_SSA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tkg_1_SSA_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tkg_1_SSA_0_holo_aligned_predicted_protein.pdb +5k63_1_ASN-GLY_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k63_1_ASN-GLY_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)CO|NCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k63_1_ASN-GLY_0_holo_aligned_predicted_protein.pdb +1u8u_1_OCA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1u8u_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(=O)O|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|c1c[nH]cn1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1u8u_1_OCA_0_holo_aligned_predicted_protein.pdb +5mh1_1_BMA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5mh1_1_BMA_0_holo_aligned_predicted_protein.pdb,OCC(O)CO|OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5mh1_1_BMA_0_holo_aligned_predicted_protein.pdb +1v2g_1_OCA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v2g_1_OCA_0_holo_aligned_predicted_protein.pdb,CCCCCCCC(=O)O|O=S(=O)([O-])[O-]|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1v2g_1_OCA_0_holo_aligned_predicted_protein.pdb +4o0d_1_GLY_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0d_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH]|[NaH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0d_1_GLY_3_holo_aligned_predicted_protein.pdb +5hqx_1_EDZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hqx_1_EDZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cnns1)Nc1ccccc1CCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hqx_1_EDZ_0_holo_aligned_predicted_protein.pdb +2v7u_1_SAM_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7u_1_SAM_2_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7u_1_SAM_2_holo_aligned_predicted_protein.pdb +4fyv_1_DCP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyv_1_DCP_2_holo_aligned_predicted_protein.pdb,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1|Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1|O=P([O-])([O-])[O-]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4fyv_1_DCP_2_holo_aligned_predicted_protein.pdb +4pfx_1_UDP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4pfx_1_UDP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4pfx_1_UDP_0_holo_aligned_predicted_protein.pdb +4uoc_1_NCN_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uoc_1_NCN_1_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1|O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uoc_1_NCN_1_holo_aligned_predicted_protein.pdb +3o7j_1_2AL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o7j_1_2AL_0_holo_aligned_predicted_protein.pdb,NC(=O)NC1=NC(=O)NC1=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3o7j_1_2AL_0_holo_aligned_predicted_protein.pdb +5k3o_2_ASP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k3o_2_ASP_0_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k3o_2_ASP_0_holo_aligned_predicted_protein.pdb +3se5_1_ANP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3se5_1_ANP_2_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|OCCOCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO|OCCOCCOCCOCCOC[C@@H]1O[C@H]1CO|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3se5_1_ANP_2_holo_aligned_predicted_protein.pdb +5fxd_1_H7Y_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxd_1_H7Y_1_holo_aligned_predicted_protein.pdb,CC=Cc1ccc(O)c(OC)c1|CC=Cc1ccc(O)c(OC)c1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxd_1_H7Y_1_holo_aligned_predicted_protein.pdb +4cdn_2_FAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cdn_2_FAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=S(=O)([O-])[O-]|O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cc(O)ccc3cc-2c(=O)[nH]1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCOCCO|OCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cdn_2_FAD_0_holo_aligned_predicted_protein.pdb +6pa6_2_ASN_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa6_2_ASN_0_holo_aligned_predicted_protein.pdb,c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa6_2_ASN_0_holo_aligned_predicted_protein.pdb +4tvd_1_GLC_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_GLC_0_holo_aligned_predicted_protein.pdb,N[C@H](CO)CC1CC(I)C(O)C(I)C1|N[C@H](CO)CC1CCC(O)C(I)C1|N[C@H](CO)CC1CCC(O)[C@@H](I)C1|N[C@H](CO)C[C@@H]1CCC(O)C(I)C1|OCCOCCO|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_GLC_0_holo_aligned_predicted_protein.pdb +6yap_1_OHZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yap_1_OHZ_0_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yap_1_OHZ_0_holo_aligned_predicted_protein.pdb +5gqi_1_ATP_7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5gqi_1_ATP_7_holo_aligned_predicted_protein.pdb,CC=O|Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5gqi_1_ATP_7_holo_aligned_predicted_protein.pdb +6etf_1_AMP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6etf_1_AMP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O|O=[Mo](=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6etf_1_AMP_0_holo_aligned_predicted_protein.pdb +6o70_1_ACK_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o70_1_ACK_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o70_1_ACK_1_holo_aligned_predicted_protein.pdb +3ad7_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad7_1_NAD_0_holo_aligned_predicted_protein.pdb,CSCC(=O)[O-]|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad7_1_NAD_0_holo_aligned_predicted_protein.pdb +4cnl_1_CHT_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cnl_1_CHT_1_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4cnl_1_CHT_1_holo_aligned_predicted_protein.pdb +2gag_1_FOA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_FOA_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=C(O)c1ccco1|O=C(O)c1ccco1|O=S([O-])[O-]|OCC(O)CO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_FOA_0_holo_aligned_predicted_protein.pdb +6ur1_2_AT3_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ur1_2_AT3_0_holo_aligned_predicted_protein.pdb,CC(=O)SCC[N+](C)(C)C|CC(=O)[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ur1_2_AT3_0_holo_aligned_predicted_protein.pdb +3gf4_1_FAD_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_FAD_1_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3gf4_1_FAD_1_holo_aligned_predicted_protein.pdb +3ub7_1_ACM_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub7_1_ACM_1_holo_aligned_predicted_protein.pdb,CC(N)=O|CC(N)=O|O=S(=O)([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub7_1_ACM_1_holo_aligned_predicted_protein.pdb +4idk_1_1FE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4idk_1_1FE_0_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1|NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4idk_1_1FE_0_holo_aligned_predicted_protein.pdb +6yaq_1_OHZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yaq_1_OHZ_0_holo_aligned_predicted_protein.pdb,CC(C)O|CC(C)O|CC(C)O|CC(C)O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cc(Cl)cc(OC(F)(F)F)c1)Nc1ccccc1CCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yaq_1_OHZ_0_holo_aligned_predicted_protein.pdb +3ad9_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad9_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ad9_1_NAD_0_holo_aligned_predicted_protein.pdb +2hs3_1_FGR_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hs3_1_FGR_0_holo_aligned_predicted_protein.pdb,O=CNCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hs3_1_FGR_0_holo_aligned_predicted_protein.pdb +6nco_1_KQP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6nco_1_KQP_0_holo_aligned_predicted_protein.pdb,CC(C)(O)C1CCC([C@H]2CC(Cl)C[C@@H](C34(C(N)N)CC3C4)C2)CC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6nco_1_KQP_0_holo_aligned_predicted_protein.pdb +2vdf_1_OCT_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vdf_1_OCT_0_holo_aligned_predicted_protein.pdb,CCCCCCCC|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vdf_1_OCT_0_holo_aligned_predicted_protein.pdb +4uuw_1_AMP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uuw_1_AMP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4uuw_1_AMP_0_holo_aligned_predicted_protein.pdb +2q37_1_3AL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q37_1_3AL_0_holo_aligned_predicted_protein.pdb,NC(=O)N[C@H]1NC(=O)NC1=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q37_1_3AL_0_holo_aligned_predicted_protein.pdb +5k62_1_ASN-VAL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k62_1_ASN-VAL_0_holo_aligned_predicted_protein.pdb,CC(C)[C@H](N)CO|NC(O)C[C@H](N)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k62_1_ASN-VAL_0_holo_aligned_predicted_protein.pdb +3inr_1_GDU_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3inr_1_GDU_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3inr_1_GDU_0_holo_aligned_predicted_protein.pdb +2v7v_1_5FD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7v_1_5FD_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7v_1_5FD_0_holo_aligned_predicted_protein.pdb +1hg0_1_SIN_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1hg0_1_SIN_1_holo_aligned_predicted_protein.pdb,O=C(O)CCC(=O)O|O=C(O)CCC(=O)O|O=C(O)CCC(=O)O|O=C(O)CCC(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1hg0_1_SIN_1_holo_aligned_predicted_protein.pdb +2ze9_1_PD7_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2ze9_1_PD7_0_holo_aligned_predicted_protein.pdb,CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC|O=S(=O)([O-])CC[NH+]1CCOCC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2ze9_1_PD7_0_holo_aligned_predicted_protein.pdb +4phr_1_UDP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phr_1_UDP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|[Mn],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4phr_1_UDP_0_holo_aligned_predicted_protein.pdb +2zd0_1_TRP_9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zd0_1_TRP_9_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zd0_1_TRP_9_holo_aligned_predicted_protein.pdb +4o0f_1_GLY_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0f_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH]|[NaH]|[NaH]|[NaH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o0f_1_GLY_3_holo_aligned_predicted_protein.pdb +5f2t_1_PLM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f2t_1_PLM_0_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCC(=O)O|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f2t_1_PLM_0_holo_aligned_predicted_protein.pdb +5b5s_1_BOG_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5b5s_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|O=S([O-])[O-]|OCC(O)CO|OCC(O)CO|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5b5s_1_BOG_0_holo_aligned_predicted_protein.pdb +5hmr_1_FDZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hmr_1_FDZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cnns1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hmr_1_FDZ_0_holo_aligned_predicted_protein.pdb +2wwc_1_CHT_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wwc_1_CHT_2_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|C[N+](C)(C)CCO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wwc_1_CHT_2_holo_aligned_predicted_protein.pdb +3zzs_1_TRP_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zzs_1_TRP_3_holo_aligned_predicted_protein.pdb,C=O|N,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zzs_1_TRP_3_holo_aligned_predicted_protein.pdb +4b4v_1_L34_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4b4v_1_L34_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]1O[PH](O)(O)O|NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](O)(O)O)[C@@H](O)[C@H]1O[PH](O)(O)O|Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21|Nc1nc(O)c2c(n1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21|OCC(O)CO|OCC(O)CO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4b4v_1_L34_0_holo_aligned_predicted_protein.pdb +3zjx_1_BOG_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zjx_1_BOG_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zjx_1_BOG_0_holo_aligned_predicted_protein.pdb +5fxf_1_BEZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxf_1_BEZ_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)c1ccccc1|O=C(O)c1ccccc1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxf_1_BEZ_0_holo_aligned_predicted_protein.pdb +6uqy_2_AT3_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6uqy_2_AT3_0_holo_aligned_predicted_protein.pdb,CC(=O)SCC[N+](C)(C)C|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6uqy_2_AT3_0_holo_aligned_predicted_protein.pdb +5hhz_1_ZME_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hhz_1_ZME_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1ccn(-c2ncnc3[nH]cnc23)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hhz_1_ZME_0_holo_aligned_predicted_protein.pdb +6wyz_1_DGL_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6wyz_1_DGL_1_holo_aligned_predicted_protein.pdb,N[C@H](CCC(=O)O)C(=O)O|N[C@H](CCC(=O)O)C(=O)O|N[C@H](CCC(=O)O)C(=O)O|N[C@H](CCC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6wyz_1_DGL_1_holo_aligned_predicted_protein.pdb +4xdr_1_ADN_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xdr_1_ADN_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O|OCCO|OCCO|OCCO|OCCO|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xdr_1_ADN_0_holo_aligned_predicted_protein.pdb +3ub9_1_NHY_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub9_1_NHY_1_holo_aligned_predicted_protein.pdb,NC(=O)NO|NC(=O)NO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ub9_1_NHY_1_holo_aligned_predicted_protein.pdb +4rpm_1_HXC_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpm_1_HXC_0_holo_aligned_predicted_protein.pdb,CCCCCC(O)SC|CCCCCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rpm_1_HXC_0_holo_aligned_predicted_protein.pdb +4tvd_1_BGC_4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_BGC_4_holo_aligned_predicted_protein.pdb,N[C@H](CO)CC1CC(I)C(O)C(I)C1|N[C@H](CO)CC1CCC(O)C(I)C1|N[C@H](CO)CC1CCC(O)[C@@H](I)C1|N[C@H](CO)C[C@@H]1CCC(O)C(I)C1|OCCOCCO|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4tvd_1_BGC_4_holo_aligned_predicted_protein.pdb +4osy_1_GLY_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osy_1_GLY_3_holo_aligned_predicted_protein.pdb,[NaH]|[NaH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osy_1_GLY_3_holo_aligned_predicted_protein.pdb +1qaw_1_TRP_7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1qaw_1_TRP_7_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1qaw_1_TRP_7_holo_aligned_predicted_protein.pdb +3ada_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ada_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S([O-])[O-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3ada_1_NAD_0_holo_aligned_predicted_protein.pdb +2v7t_1_SAH_4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7t_1_SAH_4_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7t_1_SAH_4_holo_aligned_predicted_protein.pdb +6gbf_1_AMP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6gbf_1_AMP_0_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|N[C@H](CO)C[SH2]O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6gbf_1_AMP_0_holo_aligned_predicted_protein.pdb +5hw0_1_GLU_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hw0_1_GLU_2_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5hw0_1_GLU_2_holo_aligned_predicted_protein.pdb +4xfm_1_THE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xfm_1_THE_0_holo_aligned_predicted_protein.pdb,O=C([O-])[C@@H](O)[C@H](O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4xfm_1_THE_0_holo_aligned_predicted_protein.pdb +3s6a_1_ANP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3s6a_1_ANP_0_holo_aligned_predicted_protein.pdb,NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH](N)(O)O)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3s6a_1_ANP_0_holo_aligned_predicted_protein.pdb +5k4h_2_GLU_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k4h_2_GLU_3_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O|N[C@@H](CCC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k4h_2_GLU_3_holo_aligned_predicted_protein.pdb +6ep5_1_ADP_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ep5_1_ADP_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ep5_1_ADP_1_holo_aligned_predicted_protein.pdb +6xug_1_O1Q_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xug_1_O1Q_0_holo_aligned_predicted_protein.pdb,Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1|Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|[Ca+2]|[Ca+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xug_1_O1Q_0_holo_aligned_predicted_protein.pdb +2gf3_2_FOA_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gf3_2_FOA_1_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)c1ccco1|O=C(O)c1ccco1|O=P([O-])([O-])[O-]|OCC(O)CO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gf3_2_FOA_1_holo_aligned_predicted_protein.pdb +2xta_1_ACO_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xta_1_ACO_0_holo_aligned_predicted_protein.pdb,CCO[PH](O)(O)O[PH](O)(O)OC[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O[PH](O)(O)O|Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|[Ca+2]|[Ca+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2xta_1_ACO_0_holo_aligned_predicted_protein.pdb +2v7w_1_5FD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7w_1_5FD_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2v7w_1_5FD_0_holo_aligned_predicted_protein.pdb +2gag_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=C(O)c1ccco1|O=C(O)c1ccco1|O=S([O-])[O-]|OCC(O)CO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gag_1_NAD_0_holo_aligned_predicted_protein.pdb +1o72_2_PC_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1o72_2_PC_0_holo_aligned_predicted_protein.pdb,C[N+](C)(C)CCOP(=O)(O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1o72_2_PC_0_holo_aligned_predicted_protein.pdb +4u63_1_FAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4u63_1_FAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4u63_1_FAD_0_holo_aligned_predicted_protein.pdb +6a72_1_9UX_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6a72_1_9UX_0_holo_aligned_predicted_protein.pdb,O=[MoH2]12S[MoH2]1(=O)S2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6a72_1_9UX_0_holo_aligned_predicted_protein.pdb +4rhe_1_FMN_6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rhe_1_FMN_6_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4rhe_1_FMN_6_holo_aligned_predicted_protein.pdb +3wrb_1_GDE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3wrb_1_GDE_0_holo_aligned_predicted_protein.pdb,O=C(O)c1cc(O)c(O)c(O)c1|O=C(O)c1cc(O)c(O)c(O)c1|[Fe+2]|[Fe+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3wrb_1_GDE_0_holo_aligned_predicted_protein.pdb +5fxe_1_CIY_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxe_1_CIY_1_holo_aligned_predicted_protein.pdb,COc1cc(C=CC=O)ccc1O|COc1cc(C=CC=O)ccc1O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fxe_1_CIY_1_holo_aligned_predicted_protein.pdb +2r4e_1_13P_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2r4e_1_13P_0_holo_aligned_predicted_protein.pdb,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(CO)COP(=O)(O)O|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=S(=O)(O)CCCNC(CO)(CO)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2r4e_1_13P_0_holo_aligned_predicted_protein.pdb +2wr8_1_SAH_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wr8_1_SAH_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2wr8_1_SAH_1_holo_aligned_predicted_protein.pdb +2vfu_1_MTL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vfu_1_MTL_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2vfu_1_MTL_0_holo_aligned_predicted_protein.pdb +4oal_2_245_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4oal_2_245_0_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4oal_2_245_0_holo_aligned_predicted_protein.pdb +3uni_1_SAL_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3uni_1_SAL_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2|Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2|O=C(O)c1ccccc1O|O=C(O)c1ccccc1O|O=C([O-])[O-]|O=C([O-])[O-]|O=[Mo](=O)S|O=[Mo](=O)S|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3uni_1_SAL_0_holo_aligned_predicted_protein.pdb +6pa2_1_ASP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa2_1_ASP_2_holo_aligned_predicted_protein.pdb,OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6pa2_1_ASP_2_holo_aligned_predicted_protein.pdb +4osx_1_GLY_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osx_1_GLY_2_holo_aligned_predicted_protein.pdb,[NaH]|[NaH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4osx_1_GLY_2_holo_aligned_predicted_protein.pdb +3eca_1_ASP_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3eca_1_ASP_3_holo_aligned_predicted_protein.pdb,N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O|N[C@@H](CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3eca_1_ASP_3_holo_aligned_predicted_protein.pdb +6ea9_1_9BG_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ea9_1_9BG_0_holo_aligned_predicted_protein.pdb,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1|Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ea9_1_9BG_0_holo_aligned_predicted_protein.pdb +1pj2_1_FUM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1pj2_1_FUM_0_holo_aligned_predicted_protein.pdb,NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|O=C(O)C=CC(=O)O|O=C(O)C=CC(=O)O|O=C(O)C=CC(=O)O|O=C(O)C=CC(=O)O|O=C(O)C[C@H](O)C(=O)O|O=C(O)C[C@H](O)C(=O)O|O=C(O)C[C@H](O)C(=O)O|O=C(O)C[C@H](O)C(=O)O|[Mn]|[Mn]|[Mn]|[Mn],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1pj2_1_FUM_0_holo_aligned_predicted_protein.pdb +6xb3_3_9BG_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xb3_3_9BG_1_holo_aligned_predicted_protein.pdb,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1|Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6xb3_3_9BG_1_holo_aligned_predicted_protein.pdb +6v2a_1_ASN_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6v2a_1_ASN_3_holo_aligned_predicted_protein.pdb,N,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6v2a_1_ASN_3_holo_aligned_predicted_protein.pdb +3zec_1_ANP_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zec_1_ANP_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3zec_1_ANP_0_holo_aligned_predicted_protein.pdb +2zcz_2_TRP_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zcz_2_TRP_3_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2zcz_2_TRP_3_holo_aligned_predicted_protein.pdb +5ida_1_BMA_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ida_1_BMA_0_holo_aligned_predicted_protein.pdb,CC(O)N[C@@H](C)CO|CC(O)N[C@@H](C)CO|OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5ida_1_BMA_0_holo_aligned_predicted_protein.pdb +5k66_1_ASN-GLU_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k66_1_ASN-GLU_0_holo_aligned_predicted_protein.pdb,NC(O)C[C@H](N)CO|N[C@H](CO)CCC(O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5k66_1_ASN-GLU_0_holo_aligned_predicted_protein.pdb +1rqp_1_SAM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1rqp_1_SAM_0_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1rqp_1_SAM_0_holo_aligned_predicted_protein.pdb +2q6k_1_ADN_1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q6k_1_ADN_1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2q6k_1_ADN_1_holo_aligned_predicted_protein.pdb +6yao_1_OJ2_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yao_1_OJ2_0_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1cccc(OC(F)(F)F)c1)Nc1ccccc1CCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6yao_1_OJ2_0_holo_aligned_predicted_protein.pdb +5fiu_1_Y3J_3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fiu_1_Y3J_3_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)C1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(F)F)[C@@H](O)[C@H]1O|O=C(O)[C@H](O)[C@@H](O)C(=O)O|O=C(O)[C@H](O)[C@@H](O)C(=O)O|O=C(O)[C@H](O)[C@@H](O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5fiu_1_Y3J_3_holo_aligned_predicted_protein.pdb +6qkr_1_FAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6qkr_1_FAD_0_holo_aligned_predicted_protein.pdb,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6qkr_1_FAD_0_holo_aligned_predicted_protein.pdb +1uf5_1_CDT_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1uf5_1_CDT_0_holo_aligned_predicted_protein.pdb,CSCC[C@@H](NC(N)=O)C(=O)O|CSCC[C@@H](NC(N)=O)C(=O)O|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1uf5_1_CDT_0_holo_aligned_predicted_protein.pdb +3jqm_1_GTP_5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3jqm_1_GTP_5_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/3jqm_1_GTP_5_holo_aligned_predicted_protein.pdb +5dnc_1_ASN_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5dnc_1_ASN_2_holo_aligned_predicted_protein.pdb,OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5dnc_1_ASN_2_holo_aligned_predicted_protein.pdb +4h2f_1_ADN_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4h2f_1_ADN_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O|[Ca+2]|[Cl-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4h2f_1_ADN_0_holo_aligned_predicted_protein.pdb +5f52_1_ASP_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f52_1_ASP_2_holo_aligned_predicted_protein.pdb,OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/5f52_1_ASP_2_holo_aligned_predicted_protein.pdb +4mig_1_G3F_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mig_1_G3F_2_holo_aligned_predicted_protein.pdb,Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](F)[C@@H]1O|[Mn]|[Mn]|[Mn]|[Mn]|[Mn]|[Mn]|[Mn]|[Mn],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4mig_1_G3F_2_holo_aligned_predicted_protein.pdb +1tke_1_SER_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tke_1_SER_0_holo_aligned_predicted_protein.pdb,N[C@@H](CO)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/1tke_1_SER_0_holo_aligned_predicted_protein.pdb +6ryz_1_SAM_2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ryz_1_SAM_2_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6ryz_1_SAM_2_holo_aligned_predicted_protein.pdb +4o95_1_245_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o95_1_245_0_holo_aligned_predicted_protein.pdb,CS(C)=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(Nc1ccccc1)Nc1ccnc(Cl)c1|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4o95_1_245_0_holo_aligned_predicted_protein.pdb +2gah_1_NAD_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gah_1_NAD_0_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|O=C(O)c1ccco1|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2gah_1_NAD_0_holo_aligned_predicted_protein.pdb +6o6y_1_ACK_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o6y_1_ACK_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H]3OP(=O)(O)O[C@H]32)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/6o6y_1_ACK_0_holo_aligned_predicted_protein.pdb +4ydx_1_TCE_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4ydx_1_TCE_0_holo_aligned_predicted_protein.pdb,O=C(O)CCP(CCC(=O)O)CCC(=O)O|O=S(=O)([O-])[O-]|[Pt+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4ydx_1_TCE_0_holo_aligned_predicted_protein.pdb +4qa8_1_PJZ_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4qa8_1_PJZ_0_holo_aligned_predicted_protein.pdb,CCC=CC=CC=CC=CC=CCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/4qa8_1_PJZ_0_holo_aligned_predicted_protein.pdb +2hk9_1_SKM_0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hk9_1_SKM_0_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O|O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/dockgen_set/dockgen_holo_aligned_predicted_structures/2hk9_1_SKM_0_holo_aligned_predicted_protein.pdb diff --git a/forks/NeuralPLexer/inference/neuralplexer_posebusters_benchmark_inputs.csv b/forks/NeuralPLexer/inference/neuralplexer_posebusters_benchmark_inputs.csv index 87dbf65b..26b0d2b9 100644 --- a/forks/NeuralPLexer/inference/neuralplexer_posebusters_benchmark_inputs.csv +++ b/forks/NeuralPLexer/inference/neuralplexer_posebusters_benchmark_inputs.csv @@ -1,281 +1,309 @@ id,input_receptor,input_ligand,input_template -7CNQ_G8X,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNQ_G8X_holo_aligned_predicted_protein.pdb,O=C(O)[C@H]1NCC[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNQ_G8X_holo_aligned_predicted_protein.pdb -7C0U_FGO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C0U_FGO_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CO)[C@H]3CC(O)(O)C[C@H]32)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C0U_FGO_holo_aligned_predicted_protein.pdb -7EBG_J0L,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EBG_J0L_holo_aligned_predicted_protein.pdb,CNc1cccc2c1NC(=O)C2(C)C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EBG_J0L_holo_aligned_predicted_protein.pdb -7WUY_76N,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUY_76N_holo_aligned_predicted_protein.pdb,C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)c1c(O)c([C@]2(O)CC[C@H](O)[C@@H]3O[C@@H]32)c[nH]c1=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUY_76N_holo_aligned_predicted_protein.pdb -7PT3_3KK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PT3_3KK_holo_aligned_predicted_protein.pdb,CC(C)(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PT3_3KK_holo_aligned_predicted_protein.pdb -7C3U_AZG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C3U_AZG_holo_aligned_predicted_protein.pdb,Nc1nc(O)c2[nH]nnc2n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C3U_AZG_holo_aligned_predicted_protein.pdb -7PGX_FMN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PGX_FMN_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PGX_FMN_holo_aligned_predicted_protein.pdb -7FB7_8NF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FB7_8NF_holo_aligned_predicted_protein.pdb,Cc1cc(C)c(N)cn1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FB7_8NF_holo_aligned_predicted_protein.pdb -8AIE_M7L,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AIE_M7L_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C/N=C(\CON)C(=O)O)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AIE_M7L_holo_aligned_predicted_protein.pdb -7LCU_XTA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LCU_XTA_holo_aligned_predicted_protein.pdb,CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LCU_XTA_holo_aligned_predicted_protein.pdb -6YMS_OZH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YMS_OZH_holo_aligned_predicted_protein.pdb,CC(C)C[C@H](NC(=O)CN[P@@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YMS_OZH_holo_aligned_predicted_protein.pdb -7PK0_BYC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PK0_BYC_holo_aligned_predicted_protein.pdb,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PK0_BYC_holo_aligned_predicted_protein.pdb -7M6K_YRJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M6K_YRJ_holo_aligned_predicted_protein.pdb,O=C(NCc1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1)Nc1ccc([N+](=O)[O-])cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M6K_YRJ_holo_aligned_predicted_protein.pdb -7SFO_98L,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SFO_98L_holo_aligned_predicted_protein.pdb,Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SFO_98L_holo_aligned_predicted_protein.pdb -8EAB_VN2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EAB_VN2_holo_aligned_predicted_protein.pdb,O=C(N[C@H](C(=O)Nc1cnccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)c1cnccc1-c1ccc(C(F)(F)F)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EAB_VN2_holo_aligned_predicted_protein.pdb -7MWU_ZPM,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWU_ZPM_holo_aligned_predicted_protein.pdb,O=C(O)C1CCC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWU_ZPM_holo_aligned_predicted_protein.pdb -7TYP_KUR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TYP_KUR_holo_aligned_predicted_protein.pdb,Cc1nccnc1-c1nn2c(=O)cc(-c3ccc(C4CCCCC4)cc3)[nH]c2c1C(=O)N1CC(CF)C1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TYP_KUR_holo_aligned_predicted_protein.pdb -6XM9_V55,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XM9_V55_holo_aligned_predicted_protein.pdb,COc1cc(C=O)ccc1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XM9_V55_holo_aligned_predicted_protein.pdb -7T0D_FPP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T0D_FPP_holo_aligned_predicted_protein.pdb,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T0D_FPP_holo_aligned_predicted_protein.pdb -7XI7_4RI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XI7_4RI_holo_aligned_predicted_protein.pdb,CCCCCCc1nc(N)nc(N)c1-c1ccccc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XI7_4RI_holo_aligned_predicted_protein.pdb -7PRI_7TI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRI_7TI_holo_aligned_predicted_protein.pdb,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRI_7TI_holo_aligned_predicted_protein.pdb -8FLV_ZB9,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FLV_ZB9_holo_aligned_predicted_protein.pdb,CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FLV_ZB9_holo_aligned_predicted_protein.pdb -7N4W_P4V,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4W_P4V_holo_aligned_predicted_protein.pdb,COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4W_P4V_holo_aligned_predicted_protein.pdb -7OEO_V9Z,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OEO_V9Z_holo_aligned_predicted_protein.pdb,CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(OC)c(C)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OEO_V9Z_holo_aligned_predicted_protein.pdb -5SB2_1K2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SB2_1K2_holo_aligned_predicted_protein.pdb,O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SB2_1K2_holo_aligned_predicted_protein.pdb -7MGY_ZD1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGY_ZD1_holo_aligned_predicted_protein.pdb,N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGY_ZD1_holo_aligned_predicted_protein.pdb -7OPG_06N,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OPG_06N_holo_aligned_predicted_protein.pdb,CCCNc1nn2c(-c3ccc(O)cc3)cnc2s1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OPG_06N_holo_aligned_predicted_protein.pdb -7OLI_8HG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OLI_8HG_holo_aligned_predicted_protein.pdb,Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OLI_8HG_holo_aligned_predicted_protein.pdb -8FAV_4Y5,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FAV_4Y5_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FAV_4Y5_holo_aligned_predicted_protein.pdb -7R59_I5F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R59_I5F_holo_aligned_predicted_protein.pdb,Oc1ccc2c(c1)sc1nncn12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R59_I5F_holo_aligned_predicted_protein.pdb -6XHT_V2V,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XHT_V2V_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XHT_V2V_holo_aligned_predicted_protein.pdb -8EX2_Q2Q,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EX2_Q2Q_holo_aligned_predicted_protein.pdb,O=C1CC(c2ccccc2)=Nc2c(-c3ccccc3)c(C(F)(F)F)nn21,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EX2_Q2Q_holo_aligned_predicted_protein.pdb -7LOU_IFM,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOU_IFM_holo_aligned_predicted_protein.pdb,OC[C@H]1CNC[C@@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOU_IFM_holo_aligned_predicted_protein.pdb -6XBO_5MC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XBO_5MC_holo_aligned_predicted_protein.pdb,Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XBO_5MC_holo_aligned_predicted_protein.pdb -6TW7_NZB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW7_NZB_holo_aligned_predicted_protein.pdb,CN(C)Cc1[nH]nc2ccc(-c3ccc(F)cc3OCCc3cccnc3)cc12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW7_NZB_holo_aligned_predicted_protein.pdb -7U3J_L6U,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U3J_L6U_holo_aligned_predicted_protein.pdb,CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U3J_L6U_holo_aligned_predicted_protein.pdb -7UYB_OK0,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UYB_OK0_holo_aligned_predicted_protein.pdb,NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nnn[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UYB_OK0_holo_aligned_predicted_protein.pdb -7WJB_BGC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WJB_BGC_holo_aligned_predicted_protein.pdb,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WJB_BGC_holo_aligned_predicted_protein.pdb -7RC3_SAH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RC3_SAH_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RC3_SAH_holo_aligned_predicted_protein.pdb -7MY1_IPE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MY1_IPE_holo_aligned_predicted_protein.pdb,C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MY1_IPE_holo_aligned_predicted_protein.pdb -7AN5_RDH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AN5_RDH_holo_aligned_predicted_protein.pdb,C=C(Oc1cccc(C(=O)O)c1)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AN5_RDH_holo_aligned_predicted_protein.pdb -7JY3_VUD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JY3_VUD_holo_aligned_predicted_protein.pdb,C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JY3_VUD_holo_aligned_predicted_protein.pdb -7D5C_GV6,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D5C_GV6_holo_aligned_predicted_protein.pdb,CC[C@H](C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D5C_GV6_holo_aligned_predicted_protein.pdb -7WUX_6OI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUX_6OI_holo_aligned_predicted_protein.pdb,N[C@@H](CC[C@H](O)[C@@H](N)COS(=O)(=O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUX_6OI_holo_aligned_predicted_protein.pdb -8F8E_XJI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F8E_XJI_holo_aligned_predicted_protein.pdb,NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1ccc(F)c(Cl)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F8E_XJI_holo_aligned_predicted_protein.pdb -7PL1_SFG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PL1_SFG_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PL1_SFG_holo_aligned_predicted_protein.pdb -6Z14_Q4Z,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z14_Q4Z_holo_aligned_predicted_protein.pdb,CC1=[NH+][C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z14_Q4Z_holo_aligned_predicted_protein.pdb -7ODY_DGI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ODY_DGI_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ODY_DGI_holo_aligned_predicted_protein.pdb -7RKW_5TV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RKW_5TV_holo_aligned_predicted_protein.pdb,O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RKW_5TV_holo_aligned_predicted_protein.pdb -5SAK_ZRY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SAK_ZRY_holo_aligned_predicted_protein.pdb,N=C1N/C(=N\Nc2ccccc2)c2ccccc21,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SAK_ZRY_holo_aligned_predicted_protein.pdb -8AUH_L9I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AUH_L9I_holo_aligned_predicted_protein.pdb,CCOC(=O)/C(=N\O)C(C)=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AUH_L9I_holo_aligned_predicted_protein.pdb -8C5M_MTA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C5M_MTA_holo_aligned_predicted_protein.pdb,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C5M_MTA_holo_aligned_predicted_protein.pdb -7N03_ZRP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N03_ZRP_holo_aligned_predicted_protein.pdb,CCCCCCNc1ccc2ncc(C(=O)NC)c(Nc3ccccc3)c2c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N03_ZRP_holo_aligned_predicted_protein.pdb -7U0U_FK5,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U0U_FK5_holo_aligned_predicted_protein.pdb,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U0U_FK5_holo_aligned_predicted_protein.pdb -7OFK_VCH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFK_VCH_holo_aligned_predicted_protein.pdb,CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFK_VCH_holo_aligned_predicted_protein.pdb -7ULC_56B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ULC_56B_holo_aligned_predicted_protein.pdb,Nc1nc2c(c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ULC_56B_holo_aligned_predicted_protein.pdb -7TS6_KMI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TS6_KMI_holo_aligned_predicted_protein.pdb,CNCc1cccc(-c2cc(C)cc(N)n2)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TS6_KMI_holo_aligned_predicted_protein.pdb -7NF3_4LU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF3_4LU_holo_aligned_predicted_protein.pdb,Cc1cc2c3c(c1C)C(C)(C)CC=[N+]3c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF3_4LU_holo_aligned_predicted_protein.pdb -7Z1Q_NIO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z1Q_NIO_holo_aligned_predicted_protein.pdb,O=C(O)c1cccnc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z1Q_NIO_holo_aligned_predicted_protein.pdb -7QPP_VDX,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QPP_VDX_holo_aligned_predicted_protein.pdb,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QPP_VDX_holo_aligned_predicted_protein.pdb -7P4C_5OV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P4C_5OV_holo_aligned_predicted_protein.pdb,O=S1(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P4C_5OV_holo_aligned_predicted_protein.pdb -7VQ9_ISY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VQ9_ISY_holo_aligned_predicted_protein.pdb,C=C(C)CCS[P@@](=O)(O)OP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VQ9_ISY_holo_aligned_predicted_protein.pdb -6VTA_AKN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6VTA_AKN_holo_aligned_predicted_protein.pdb,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6VTA_AKN_holo_aligned_predicted_protein.pdb -7V43_C4O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V43_C4O_holo_aligned_predicted_protein.pdb,Cc1ccc(Cl)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V43_C4O_holo_aligned_predicted_protein.pdb -6M2B_EZO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M2B_EZO_holo_aligned_predicted_protein.pdb,CN(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M2B_EZO_holo_aligned_predicted_protein.pdb -7UJ5_DGL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ5_DGL_holo_aligned_predicted_protein.pdb,N[C@H](CCC(=O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ5_DGL_holo_aligned_predicted_protein.pdb -7OZC_G6S,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZC_G6S_holo_aligned_predicted_protein.pdb,O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZC_G6S_holo_aligned_predicted_protein.pdb -7TB0_UD1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TB0_UD1_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TB0_UD1_holo_aligned_predicted_protein.pdb -8C3N_ADP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C3N_ADP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C3N_ADP_holo_aligned_predicted_protein.pdb -7NUT_GLP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NUT_GLP_holo_aligned_predicted_protein.pdb,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NUT_GLP_holo_aligned_predicted_protein.pdb -7P1M_4IU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1M_4IU_holo_aligned_predicted_protein.pdb,Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1M_4IU_holo_aligned_predicted_protein.pdb -7EPV_FDA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EPV_FDA_holo_aligned_predicted_protein.pdb,Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EPV_FDA_holo_aligned_predicted_protein.pdb -6Z0R_Q4H,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z0R_Q4H_holo_aligned_predicted_protein.pdb,N#Cc1cncnc1N,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z0R_Q4H_holo_aligned_predicted_protein.pdb -7P1F_KFN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1F_KFN_holo_aligned_predicted_protein.pdb,O=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1F_KFN_holo_aligned_predicted_protein.pdb -7VB8_STL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VB8_STL_holo_aligned_predicted_protein.pdb,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VB8_STL_holo_aligned_predicted_protein.pdb -6YR2_T1C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YR2_T1C_holo_aligned_predicted_protein.pdb,C[NH+](C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YR2_T1C_holo_aligned_predicted_protein.pdb -7CIJ_G0C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CIJ_G0C_holo_aligned_predicted_protein.pdb,CSCCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CIJ_G0C_holo_aligned_predicted_protein.pdb -7UMW_NAD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UMW_NAD_holo_aligned_predicted_protein.pdb,NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UMW_NAD_holo_aligned_predicted_protein.pdb -7TOM_5AD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TOM_5AD_holo_aligned_predicted_protein.pdb,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TOM_5AD_holo_aligned_predicted_protein.pdb -7DQL_4CL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DQL_4CL_holo_aligned_predicted_protein.pdb,Oc1ccc(Cl)cc1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DQL_4CL_holo_aligned_predicted_protein.pdb -7CUO_PHB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CUO_PHB_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(O)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CUO_PHB_holo_aligned_predicted_protein.pdb -7Q2B_M6H,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q2B_M6H_holo_aligned_predicted_protein.pdb,c1ccc(CC2NCCN2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q2B_M6H_holo_aligned_predicted_protein.pdb -7MWN_WI5,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWN_WI5_holo_aligned_predicted_protein.pdb,Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWN_WI5_holo_aligned_predicted_protein.pdb -7L5F_XNG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L5F_XNG_holo_aligned_predicted_protein.pdb,CCCCCCCCCC(=O)NCCCC(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L5F_XNG_holo_aligned_predicted_protein.pdb -8DSC_NCA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DSC_NCA_holo_aligned_predicted_protein.pdb,NC(=O)c1cccnc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DSC_NCA_holo_aligned_predicted_protein.pdb -7ZDY_6MJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZDY_6MJ_holo_aligned_predicted_protein.pdb,CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZDY_6MJ_holo_aligned_predicted_protein.pdb -7NP6_UK8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NP6_UK8_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NP6_UK8_holo_aligned_predicted_protein.pdb -7JXX_VP7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JXX_VP7_holo_aligned_predicted_protein.pdb,CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JXX_VP7_holo_aligned_predicted_protein.pdb -7LOE_Y84,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOE_Y84_holo_aligned_predicted_protein.pdb,Fc1cccc2ccccc12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOE_Y84_holo_aligned_predicted_protein.pdb -7KM8_WPD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KM8_WPD_holo_aligned_predicted_protein.pdb,CCc1nc(N)nc(N)c1OCCCOc1cccc(C[C@@H](C(=O)O)C(F)F)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KM8_WPD_holo_aligned_predicted_protein.pdb -7UY4_SMI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UY4_SMI_holo_aligned_predicted_protein.pdb,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)CC3(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UY4_SMI_holo_aligned_predicted_protein.pdb -7CL8_TES,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CL8_TES_holo_aligned_predicted_protein.pdb,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CL8_TES_holo_aligned_predicted_protein.pdb -6Z1C_7EY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z1C_7EY_holo_aligned_predicted_protein.pdb,Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z1C_7EY_holo_aligned_predicted_protein.pdb -8HFN_XGC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HFN_XGC_holo_aligned_predicted_protein.pdb,COc1ccc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CS)c2)cn1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HFN_XGC_holo_aligned_predicted_protein.pdb -8EXL_799,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EXL_799_holo_aligned_predicted_protein.pdb,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EXL_799_holo_aligned_predicted_protein.pdb -7Z7F_IF3,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z7F_IF3_holo_aligned_predicted_protein.pdb,CNc1nc(NC)c2ncn(C)c2n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z7F_IF3_holo_aligned_predicted_protein.pdb -7XG5_PLP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XG5_PLP_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XG5_PLP_holo_aligned_predicted_protein.pdb -7MOI_HPS,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MOI_HPS_holo_aligned_predicted_protein.pdb,O=P(O)(O)Oc1ccccc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MOI_HPS_holo_aligned_predicted_protein.pdb -7LMO_NYO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LMO_NYO_holo_aligned_predicted_protein.pdb,CCN(CC)c1ccc2c(C)c(CCN3C(=O)N[C@@]4(CCN(C(=O)c5c[nH]cn5)C4)C3=O)c(=O)oc2c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LMO_NYO_holo_aligned_predicted_protein.pdb -7MSR_DCA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MSR_DCA_holo_aligned_predicted_protein.pdb,CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MSR_DCA_holo_aligned_predicted_protein.pdb -6ZCY_QF8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZCY_QF8_holo_aligned_predicted_protein.pdb,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCNC5)c(C)n4)n3)cc12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZCY_QF8_holo_aligned_predicted_protein.pdb -6ZC3_JOR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZC3_JOR_holo_aligned_predicted_protein.pdb,CS(=O)(=O)Nc1ccc(F)cc1C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZC3_JOR_holo_aligned_predicted_protein.pdb -7LZD_YHY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LZD_YHY_holo_aligned_predicted_protein.pdb,Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCC(N(C)C)CC4)c3)[nH]c12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LZD_YHY_holo_aligned_predicted_protein.pdb -7N4N_0BK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4N_0BK_holo_aligned_predicted_protein.pdb,COc1cc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)ncn1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4N_0BK_holo_aligned_predicted_protein.pdb -7KRU_ATP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KRU_ATP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KRU_ATP_holo_aligned_predicted_protein.pdb -7UTW_NAI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UTW_NAI_holo_aligned_predicted_protein.pdb,NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UTW_NAI_holo_aligned_predicted_protein.pdb -7BKA_4JC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BKA_4JC_holo_aligned_predicted_protein.pdb,CCc1ccc(S(N)(=O)=O)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BKA_4JC_holo_aligned_predicted_protein.pdb -5SD5_HWI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SD5_HWI_holo_aligned_predicted_protein.pdb,CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C(=O)O)C1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SD5_HWI_holo_aligned_predicted_protein.pdb -7SCW_GSP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SCW_GSP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SCW_GSP_holo_aligned_predicted_protein.pdb -7SDD_4IP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SDD_4IP_holo_aligned_predicted_protein.pdb,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SDD_4IP_holo_aligned_predicted_protein.pdb -7TH4_FFO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TH4_FFO_holo_aligned_predicted_protein.pdb,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TH4_FFO_holo_aligned_predicted_protein.pdb -8D19_GSH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D19_GSH_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D19_GSH_holo_aligned_predicted_protein.pdb -7A1P_QW2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A1P_QW2_holo_aligned_predicted_protein.pdb,CCC[C@@H](CC(=O)C(=O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A1P_QW2_holo_aligned_predicted_protein.pdb -8G0V_YHT,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G0V_YHT_holo_aligned_predicted_protein.pdb,C#CCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G0V_YHT_holo_aligned_predicted_protein.pdb -7MFP_Z7P,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MFP_Z7P_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H]2[C@H](O)[C@@H](O)[C@@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O[C@@H]2C)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MFP_Z7P_holo_aligned_predicted_protein.pdb -7N7H_CTP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7H_CTP_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7H_CTP_holo_aligned_predicted_protein.pdb -7X9K_8OG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X9K_8OG_holo_aligned_predicted_protein.pdb,Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X9K_8OG_holo_aligned_predicted_protein.pdb -7NFB_GEN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NFB_GEN_holo_aligned_predicted_protein.pdb,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NFB_GEN_holo_aligned_predicted_protein.pdb -7DKT_GLF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DKT_GLF_holo_aligned_predicted_protein.pdb,OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DKT_GLF_holo_aligned_predicted_protein.pdb -7R3D_APR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R3D_APR_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R3D_APR_holo_aligned_predicted_protein.pdb -6YYO_Q1K,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YYO_Q1K_holo_aligned_predicted_protein.pdb,CS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YYO_Q1K_holo_aligned_predicted_protein.pdb -7V14_ORU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V14_ORU_holo_aligned_predicted_protein.pdb,[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2cncs2)cn1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V14_ORU_holo_aligned_predicted_protein.pdb -7SIU_9ID,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SIU_9ID_holo_aligned_predicted_protein.pdb,Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SIU_9ID_holo_aligned_predicted_protein.pdb -7TE8_P0T,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TE8_P0T_holo_aligned_predicted_protein.pdb,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TE8_P0T_holo_aligned_predicted_protein.pdb -7F8T_FAD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F8T_FAD_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F8T_FAD_holo_aligned_predicted_protein.pdb -7TUO_KL9,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TUO_KL9_holo_aligned_predicted_protein.pdb,Cc1cnc2c(N)c(C(=O)NCCc3ccc([C@@H]4C[C@H]5CC[C@@H](C4)N5)cc3)sc2n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TUO_KL9_holo_aligned_predicted_protein.pdb -7B94_ANP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B94_ANP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B94_ANP_holo_aligned_predicted_protein.pdb -7LEV_0JO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LEV_0JO_holo_aligned_predicted_protein.pdb,C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LEV_0JO_holo_aligned_predicted_protein.pdb -8A1H_DLZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A1H_DLZ_holo_aligned_predicted_protein.pdb,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A1H_DLZ_holo_aligned_predicted_protein.pdb -7NU0_DCL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NU0_DCL_holo_aligned_predicted_protein.pdb,CC(C)C[C@H](N)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NU0_DCL_holo_aligned_predicted_protein.pdb -7QF4_RBF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QF4_RBF_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QF4_RBF_holo_aligned_predicted_protein.pdb -7Z2O_IAJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z2O_IAJ_holo_aligned_predicted_protein.pdb,COc1cccc2sc3nncn3c12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z2O_IAJ_holo_aligned_predicted_protein.pdb -7O0N_CDP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O0N_CDP_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O0N_CDP_holo_aligned_predicted_protein.pdb -7X5N_5M5,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X5N_5M5_holo_aligned_predicted_protein.pdb,Cc1n[nH]c2c1[C@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X5N_5M5_holo_aligned_predicted_protein.pdb -8BOM_QU6,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BOM_QU6_holo_aligned_predicted_protein.pdb,COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BOM_QU6_holo_aligned_predicted_protein.pdb -7K0V_VQP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7K0V_VQP_holo_aligned_predicted_protein.pdb,Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7K0V_VQP_holo_aligned_predicted_protein.pdb -7MMH_ZJY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MMH_ZJY_holo_aligned_predicted_protein.pdb,COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OCC5(C(F)(F)F)CC5)C(=O)N4C3)nc2c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MMH_ZJY_holo_aligned_predicted_protein.pdb -7PJQ_OWH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PJQ_OWH_holo_aligned_predicted_protein.pdb,CNC(=S)c1cccnc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PJQ_OWH_holo_aligned_predicted_protein.pdb -7FHA_ADX,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FHA_ADX_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FHA_ADX_holo_aligned_predicted_protein.pdb -7BTT_F8R,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BTT_F8R_holo_aligned_predicted_protein.pdb,COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n1)N(C(=O)CN(C)C)CC2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BTT_F8R_holo_aligned_predicted_protein.pdb -7QHG_T3B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHG_T3B_holo_aligned_predicted_protein.pdb,CC(C)C(=O)Nc1ncc(C(=O)NCCN(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)s1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHG_T3B_holo_aligned_predicted_protein.pdb -7N6F_0I1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N6F_0I1_holo_aligned_predicted_protein.pdb,O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC(F)C1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N6F_0I1_holo_aligned_predicted_protein.pdb -8AAU_LH0,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AAU_LH0_holo_aligned_predicted_protein.pdb,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AAU_LH0_holo_aligned_predicted_protein.pdb -8GFD_ZHR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8GFD_ZHR_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@H](OCCc2ccc3occc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8GFD_ZHR_holo_aligned_predicted_protein.pdb -7TBU_S3P,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TBU_S3P_holo_aligned_predicted_protein.pdb,O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TBU_S3P_holo_aligned_predicted_protein.pdb -6YQW_82I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQW_82I_holo_aligned_predicted_protein.pdb,CNc1cnn(C)c(=O)c1Cl,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQW_82I_holo_aligned_predicted_protein.pdb -7W06_ITN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W06_ITN_holo_aligned_predicted_protein.pdb,C=C(CC(=O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W06_ITN_holo_aligned_predicted_protein.pdb -7ZL5_IWE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZL5_IWE_holo_aligned_predicted_protein.pdb,NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZL5_IWE_holo_aligned_predicted_protein.pdb -7L03_F9F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L03_F9F_holo_aligned_predicted_protein.pdb,O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L03_F9F_holo_aligned_predicted_protein.pdb -7XJN_NSD,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XJN_NSD_holo_aligned_predicted_protein.pdb,NCCCNCCCN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XJN_NSD_holo_aligned_predicted_protein.pdb -7ZCC_OGA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZCC_OGA_holo_aligned_predicted_protein.pdb,O=C(O)CNC(=O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZCC_OGA_holo_aligned_predicted_protein.pdb -6TW5_9M2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW5_9M2_holo_aligned_predicted_protein.pdb,Cc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2n[nH]c(CN(C)C)c2c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW5_9M2_holo_aligned_predicted_protein.pdb -7VWF_K55,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VWF_K55_holo_aligned_predicted_protein.pdb,CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VWF_K55_holo_aligned_predicted_protein.pdb -7SZA_DUI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SZA_DUI_holo_aligned_predicted_protein.pdb,Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SZA_DUI_holo_aligned_predicted_protein.pdb -7POM_7VZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7POM_7VZ_holo_aligned_predicted_protein.pdb,COC(=O)c1cc(S(N)(=O)=O)c(SC2CCCCC2)cc1Cl,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7POM_7VZ_holo_aligned_predicted_protein.pdb -7KQU_YOF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KQU_YOF_holo_aligned_predicted_protein.pdb,N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KQU_YOF_holo_aligned_predicted_protein.pdb -7ZOC_T8E,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZOC_T8E_holo_aligned_predicted_protein.pdb,CC(=O)c1ccc(NC(=O)[C@H](C)S)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZOC_T8E_holo_aligned_predicted_protein.pdb -7ELT_TYM,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ELT_TYM_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ELT_TYM_holo_aligned_predicted_protein.pdb -6YRV_PJ8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YRV_PJ8_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCCC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YRV_PJ8_holo_aligned_predicted_protein.pdb -7CNS_PMV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNS_PMV_holo_aligned_predicted_protein.pdb,C[C@@](O)(CCOP(=O)(O)O)CC(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNS_PMV_holo_aligned_predicted_protein.pdb -6XG5_TOP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XG5_TOP_holo_aligned_predicted_protein.pdb,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XG5_TOP_holo_aligned_predicted_protein.pdb -7USH_82V,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7USH_82V_holo_aligned_predicted_protein.pdb,O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7USH_82V_holo_aligned_predicted_protein.pdb -7OZ9_NGK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZ9_NGK_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZ9_NGK_holo_aligned_predicted_protein.pdb -7TXK_LW8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TXK_LW8_holo_aligned_predicted_protein.pdb,C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TXK_LW8_holo_aligned_predicted_protein.pdb -7ZHP_IQY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZHP_IQY_holo_aligned_predicted_protein.pdb,CCC(O)(C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3)CC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZHP_IQY_holo_aligned_predicted_protein.pdb -8AQL_PLG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AQL_PLG_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AQL_PLG_holo_aligned_predicted_protein.pdb -8BTI_RFO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BTI_RFO_holo_aligned_predicted_protein.pdb,COCC(=O)n1ccc2c(Cl)cccc21,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BTI_RFO_holo_aligned_predicted_protein.pdb -7ROU_66I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROU_66I_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROU_66I_holo_aligned_predicted_protein.pdb -6ZAE_ACV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZAE_ACV_holo_aligned_predicted_protein.pdb,CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZAE_ACV_holo_aligned_predicted_protein.pdb -6YSP_PAL,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YSP_PAL_holo_aligned_predicted_protein.pdb,O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YSP_PAL_holo_aligned_predicted_protein.pdb -8B8H_OJQ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8B8H_OJQ_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C[NH2+]c2conc2O)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8B8H_OJQ_holo_aligned_predicted_protein.pdb -7THI_PGA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7THI_PGA_holo_aligned_predicted_protein.pdb,O=C(O)COP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7THI_PGA_holo_aligned_predicted_protein.pdb -7OFF_VCB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFF_VCB_holo_aligned_predicted_protein.pdb,O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc2c1-c1ccccc1C2=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFF_VCB_holo_aligned_predicted_protein.pdb -7WY1_D0L,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WY1_D0L_holo_aligned_predicted_protein.pdb,CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WY1_D0L_holo_aligned_predicted_protein.pdb -7ES1_UDP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ES1_UDP_holo_aligned_predicted_protein.pdb,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ES1_UDP_holo_aligned_predicted_protein.pdb -7V3N_AKG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3N_AKG_holo_aligned_predicted_protein.pdb,O=C(O)CCC(=O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3N_AKG_holo_aligned_predicted_protein.pdb -7TM6_GPJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TM6_GPJ_holo_aligned_predicted_protein.pdb,O=C(O)C[NH2+]CP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TM6_GPJ_holo_aligned_predicted_protein.pdb -7ECR_SIN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ECR_SIN_holo_aligned_predicted_protein.pdb,O=C(O)CCC(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ECR_SIN_holo_aligned_predicted_protein.pdb -7A9E_R4W,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9E_R4W_holo_aligned_predicted_protein.pdb,CCS(C)(=O)=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9E_R4W_holo_aligned_predicted_protein.pdb -7ZF0_DHR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZF0_DHR_holo_aligned_predicted_protein.pdb,N#C[C@@H](O)c1ccc(O)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZF0_DHR_holo_aligned_predicted_protein.pdb -7F51_BA7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F51_BA7_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H]2O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F51_BA7_holo_aligned_predicted_protein.pdb -7XFA_D9J,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XFA_D9J_holo_aligned_predicted_protein.pdb,Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XFA_D9J_holo_aligned_predicted_protein.pdb -8DKO_TFB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DKO_TFB_holo_aligned_predicted_protein.pdb,O=C(O)[C@@H]1CCCO1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DKO_TFB_holo_aligned_predicted_protein.pdb -6T88_MWQ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6T88_MWQ_holo_aligned_predicted_protein.pdb,O=C(O)CCc1cnc[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6T88_MWQ_holo_aligned_predicted_protein.pdb -7BCP_GCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BCP_GCO_holo_aligned_predicted_protein.pdb,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BCP_GCO_holo_aligned_predicted_protein.pdb -7NF0_BYN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF0_BYN_holo_aligned_predicted_protein.pdb,Cc1cc2c3c(c1C)C(C)(C)C[C@@H](O)N3c1c(nc(O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF0_BYN_holo_aligned_predicted_protein.pdb -7QE4_NGA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QE4_NGA_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QE4_NGA_holo_aligned_predicted_protein.pdb -7M3H_YPV,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M3H_YPV_holo_aligned_predicted_protein.pdb,CCCCc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M3H_YPV_holo_aligned_predicted_protein.pdb -6Z2C_Q5E,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z2C_Q5E_holo_aligned_predicted_protein.pdb,O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z2C_Q5E_holo_aligned_predicted_protein.pdb -8A2D_KXY,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A2D_KXY_holo_aligned_predicted_protein.pdb,Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn([C@@H](C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A2D_KXY_holo_aligned_predicted_protein.pdb -7NGW_UAW,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NGW_UAW_holo_aligned_predicted_protein.pdb,CC1CCN(C(=O)Nc2ccc(O)cc2)CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NGW_UAW_holo_aligned_predicted_protein.pdb -7KZ9_XN7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KZ9_XN7_holo_aligned_predicted_protein.pdb,O=C(CNCCO)NCCO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KZ9_XN7_holo_aligned_predicted_protein.pdb -7UAS_MBU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAS_MBU_holo_aligned_predicted_protein.pdb,CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAS_MBU_holo_aligned_predicted_protein.pdb -7YZU_DO7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7YZU_DO7_holo_aligned_predicted_protein.pdb,CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7YZU_DO7_holo_aligned_predicted_protein.pdb -7VKZ_NOJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VKZ_NOJ_holo_aligned_predicted_protein.pdb,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VKZ_NOJ_holo_aligned_predicted_protein.pdb -7ROR_69X,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROR_69X_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROR_69X_holo_aligned_predicted_protein.pdb -8AY3_OE3,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AY3_OE3_holo_aligned_predicted_protein.pdb,CCn1c(=O)cc(C)c2cc(CNS(=O)(=O)c3ccccc3)ccc21,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AY3_OE3_holo_aligned_predicted_protein.pdb -7C8Q_DSG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C8Q_DSG_holo_aligned_predicted_protein.pdb,NC(=O)C[C@@H](N)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C8Q_DSG_holo_aligned_predicted_protein.pdb -7XRL_FWK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XRL_FWK_holo_aligned_predicted_protein.pdb,CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XRL_FWK_holo_aligned_predicted_protein.pdb -7CD9_FVR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CD9_FVR_holo_aligned_predicted_protein.pdb,CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OCc3ccccc3)cc2)C1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CD9_FVR_holo_aligned_predicted_protein.pdb -7T3E_SLB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T3E_SLB_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T3E_SLB_holo_aligned_predicted_protein.pdb -6YJA_2BA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YJA_2BA_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(O)O[C@H]2[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YJA_2BA_holo_aligned_predicted_protein.pdb -7LT0_ONJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LT0_ONJ_holo_aligned_predicted_protein.pdb,Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LT0_ONJ_holo_aligned_predicted_protein.pdb -7D6O_MTE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D6O_MTE_holo_aligned_predicted_protein.pdb,Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D6O_MTE_holo_aligned_predicted_protein.pdb -7UJ4_OQ4,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ4_OQ4_holo_aligned_predicted_protein.pdb,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ4_OQ4_holo_aligned_predicted_protein.pdb -7OSO_0V1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OSO_0V1_holo_aligned_predicted_protein.pdb,OCC[C@H](O)CO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OSO_0V1_holo_aligned_predicted_protein.pdb -7AFX_R9K,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AFX_R9K_holo_aligned_predicted_protein.pdb,Cc1cccc2c(-c3ccccc3Cl)c(C(=O)O)[nH]c12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AFX_R9K_holo_aligned_predicted_protein.pdb -7T1D_E7K,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T1D_E7K_holo_aligned_predicted_protein.pdb,Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T1D_E7K_holo_aligned_predicted_protein.pdb -7R9N_F97,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R9N_F97_holo_aligned_predicted_protein.pdb,CC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R9N_F97_holo_aligned_predicted_protein.pdb -7MGT_ZD4,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGT_ZD4_holo_aligned_predicted_protein.pdb,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGT_ZD4_holo_aligned_predicted_protein.pdb -7MYU_ZR7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MYU_ZR7_holo_aligned_predicted_protein.pdb,COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MYU_ZR7_holo_aligned_predicted_protein.pdb -7RH3_59O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RH3_59O_holo_aligned_predicted_protein.pdb,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-],data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RH3_59O_holo_aligned_predicted_protein.pdb -7OMX_CNA,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OMX_CNA_holo_aligned_predicted_protein.pdb,NC(=O)c1ccc[n+]([C@@H]2C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OMX_CNA_holo_aligned_predicted_protein.pdb -7NXO_UU8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NXO_UU8_holo_aligned_predicted_protein.pdb,Cc1ccccc1Oc1cc(-n2c(=O)cc(S(=O)(=O)c3ccccc3)[nH]c2=O)c(F)cc1C#N,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NXO_UU8_holo_aligned_predicted_protein.pdb -8DHG_T78,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DHG_T78_holo_aligned_predicted_protein.pdb,CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)c1=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DHG_T78_holo_aligned_predicted_protein.pdb -7NPL_UKZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NPL_UKZ_holo_aligned_predicted_protein.pdb,CCC[C@@H](NC(=O)c1cccc2c1CC(=O)N2)[C@@H](O)c1cccc(Cl)c1C,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NPL_UKZ_holo_aligned_predicted_protein.pdb -7PRM_81I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRM_81I_holo_aligned_predicted_protein.pdb,O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRM_81I_holo_aligned_predicted_protein.pdb -7WDT_NGS,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WDT_NGS_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WDT_NGS_holo_aligned_predicted_protein.pdb -7UAW_MF6,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAW_MF6_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](O[C@@H]1[C@@H]2O)[C@H](O)[C@@H]3O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAW_MF6_holo_aligned_predicted_protein.pdb -7W05_GMP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W05_GMP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W05_GMP_holo_aligned_predicted_protein.pdb -7UJF_R3V,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJF_R3V_holo_aligned_predicted_protein.pdb,C[C@H]1CCN(CCOc2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)C1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJF_R3V_holo_aligned_predicted_protein.pdb -8D39_QDB,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D39_QDB_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(C(=O)c2ccccc2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D39_QDB_holo_aligned_predicted_protein.pdb -7F5D_EUO,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F5D_EUO_holo_aligned_predicted_protein.pdb,CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F5D_EUO_holo_aligned_predicted_protein.pdb -7BMI_U4B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BMI_U4B_holo_aligned_predicted_protein.pdb,O=C(O)c1ccnc(C(=O)O)c1F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BMI_U4B_holo_aligned_predicted_protein.pdb -7KB1_WBJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KB1_WBJ_holo_aligned_predicted_protein.pdb,C=C/C(=N\Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KB1_WBJ_holo_aligned_predicted_protein.pdb -7R7R_AWJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R7R_AWJ_holo_aligned_predicted_protein.pdb,Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R7R_AWJ_holo_aligned_predicted_protein.pdb -7L00_XCJ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L00_XCJ_holo_aligned_predicted_protein.pdb,CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(-n4cccc4)n3)sc2c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L00_XCJ_holo_aligned_predicted_protein.pdb -7BJJ_TVW,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BJJ_TVW_holo_aligned_predicted_protein.pdb,Nc1ncnc2n[nH]cc12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BJJ_TVW_holo_aligned_predicted_protein.pdb -7UQ3_O2U,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UQ3_O2U_holo_aligned_predicted_protein.pdb,O=C(O)C[C@@H]1CC(=O)N(O)C1=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UQ3_O2U_holo_aligned_predicted_protein.pdb -7XQZ_FPF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XQZ_FPF_holo_aligned_predicted_protein.pdb,CC(C)=CCC/C(C)=C/CC/C(C)=C(\F)CO[P@@](=O)(O)OP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XQZ_FPF_holo_aligned_predicted_protein.pdb -7JMV_4NC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JMV_4NC_holo_aligned_predicted_protein.pdb,O=[N+]([O-])c1ccc(O)c(O)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JMV_4NC_holo_aligned_predicted_protein.pdb -7BNH_BEZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BNH_BEZ_holo_aligned_predicted_protein.pdb,O=C(O)c1ccccc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BNH_BEZ_holo_aligned_predicted_protein.pdb -8FO5_Y4U,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FO5_Y4U_holo_aligned_predicted_protein.pdb,CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FO5_Y4U_holo_aligned_predicted_protein.pdb -7ZU2_DHT,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZU2_DHT_holo_aligned_predicted_protein.pdb,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZU2_DHT_holo_aligned_predicted_protein.pdb -7A9H_TPP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9H_TPP_holo_aligned_predicted_protein.pdb,Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9H_TPP_holo_aligned_predicted_protein.pdb -7DUA_HJ0,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DUA_HJ0_holo_aligned_predicted_protein.pdb,Cc1cc(NC(=O)c2cn(C3(C)CC3)c3ncnc(N)c23)n[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DUA_HJ0_holo_aligned_predicted_protein.pdb -7P5T_5YG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P5T_5YG_holo_aligned_predicted_protein.pdb,COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P5T_5YG_holo_aligned_predicted_protein.pdb -7RNI_60I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RNI_60I_holo_aligned_predicted_protein.pdb,Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RNI_60I_holo_aligned_predicted_protein.pdb -6M73_FNR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M73_FNR_holo_aligned_predicted_protein.pdb,Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M73_FNR_holo_aligned_predicted_protein.pdb -6ZK5_IMH,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZK5_IMH_holo_aligned_predicted_protein.pdb,OC[C@H]1N[C@@H](c2c[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZK5_IMH_holo_aligned_predicted_protein.pdb -7VC5_9SF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VC5_9SF_holo_aligned_predicted_protein.pdb,O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VC5_9SF_holo_aligned_predicted_protein.pdb -7ZZW_KKW,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZZW_KKW_holo_aligned_predicted_protein.pdb,O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1CCN(c2nccc3ccsc23)CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZZW_KKW_holo_aligned_predicted_protein.pdb -7R6J_2I7,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R6J_2I7_holo_aligned_predicted_protein.pdb,Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(-c2ncccn2)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R6J_2I7_holo_aligned_predicted_protein.pdb -8HO0_3ZI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HO0_3ZI_holo_aligned_predicted_protein.pdb,O=C1N[C@@H](Cc2c[nH]c3c(F)cccc23)C(=O)N2CCC[C@@H]12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HO0_3ZI_holo_aligned_predicted_protein.pdb -7XBV_APC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XBV_APC_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)C[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XBV_APC_holo_aligned_predicted_protein.pdb -7UXS_OJC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UXS_OJC_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](O[C@H]2[C@H]1O)[C@H](O)[C@@H]3O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UXS_OJC_holo_aligned_predicted_protein.pdb -7WPW_F15,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WPW_F15_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCC(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WPW_F15_holo_aligned_predicted_protein.pdb -8AEM_LVF,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AEM_LVF_holo_aligned_predicted_protein.pdb,N#CCc1c[nH]c2ccc(Cl)cc12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AEM_LVF_holo_aligned_predicted_protein.pdb -7Q25_8J9,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q25_8J9_holo_aligned_predicted_protein.pdb,CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q25_8J9_holo_aligned_predicted_protein.pdb -6ZPB_3D1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZPB_3D1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZPB_3D1_holo_aligned_predicted_protein.pdb -7TSF_H4B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TSF_H4B_holo_aligned_predicted_protein.pdb,C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TSF_H4B_holo_aligned_predicted_protein.pdb -7LJN_GTP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LJN_GTP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LJN_GTP_holo_aligned_predicted_protein.pdb -7E4L_MDN,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7E4L_MDN_holo_aligned_predicted_protein.pdb,O=P(O)(O)CP(=O)(O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7E4L_MDN_holo_aligned_predicted_protein.pdb -7N7B_T3F,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7B_T3F_holo_aligned_predicted_protein.pdb,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](C)[C@H](O)[C@H](N)[C@H]3O)O2)c(=O)[nH]c1=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7B_T3F_holo_aligned_predicted_protein.pdb -7WKL_CAQ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WKL_CAQ_holo_aligned_predicted_protein.pdb,Oc1ccccc1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WKL_CAQ_holo_aligned_predicted_protein.pdb -8AP0_PRP,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AP0_PRP_holo_aligned_predicted_protein.pdb,O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AP0_PRP_holo_aligned_predicted_protein.pdb -7V3S_5I9,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3S_5I9_holo_aligned_predicted_protein.pdb,O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3Oc3ccccc3N4)c(F)c2)CC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3S_5I9_holo_aligned_predicted_protein.pdb -7XPO_UPG,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XPO_UPG_holo_aligned_predicted_protein.pdb,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XPO_UPG_holo_aligned_predicted_protein.pdb -7KC5_BJZ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KC5_BJZ_holo_aligned_predicted_protein.pdb,CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KC5_BJZ_holo_aligned_predicted_protein.pdb -7NSW_HC4,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NSW_HC4_holo_aligned_predicted_protein.pdb,O=C(O)/C=C/c1ccc(O)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NSW_HC4_holo_aligned_predicted_protein.pdb -7RWS_4UR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RWS_4UR_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RWS_4UR_holo_aligned_predicted_protein.pdb -7VBU_6I4,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VBU_6I4_holo_aligned_predicted_protein.pdb,Cc1ccc2c(n1)[nH]c1c(C3CC3)cccc12,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VBU_6I4_holo_aligned_predicted_protein.pdb -7QTA_URI,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QTA_URI_holo_aligned_predicted_protein.pdb,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QTA_URI_holo_aligned_predicted_protein.pdb -7WQQ_5Z6,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WQQ_5Z6_holo_aligned_predicted_protein.pdb,CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WQQ_5Z6_holo_aligned_predicted_protein.pdb -8D5D_5DK,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D5D_5DK_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H](CCCNC(=N)N)C(=O)O)c1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D5D_5DK_holo_aligned_predicted_protein.pdb -7Q27_8KC,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q27_8KC_holo_aligned_predicted_protein.pdb,CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q27_8KC_holo_aligned_predicted_protein.pdb -7ED2_A3P,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ED2_A3P_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ED2_A3P_holo_aligned_predicted_protein.pdb -6YT6_PKE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YT6_PKE_holo_aligned_predicted_protein.pdb,CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YT6_PKE_holo_aligned_predicted_protein.pdb -7JG0_GAR,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JG0_GAR_holo_aligned_predicted_protein.pdb,NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JG0_GAR_holo_aligned_predicted_protein.pdb -8EYE_X4I,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EYE_X4I_holo_aligned_predicted_protein.pdb,O=C(CNc1cc(F)cc(F)c1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EYE_X4I_holo_aligned_predicted_protein.pdb -7O1T_5X8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O1T_5X8_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O1T_5X8_holo_aligned_predicted_protein.pdb -6Z4N_Q7B,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z4N_Q7B_holo_aligned_predicted_protein.pdb,Cc1ccc(C[C@@]2(C(=O)O)C[C@H]2c2ccccc2)cc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z4N_Q7B_holo_aligned_predicted_protein.pdb -7WL4_JFU,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb,CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb -8SLG_G5A,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb -7L7C_XQ1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb,COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb -7NLV_UJE,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb -7VYJ_CA0,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb,NC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb -7PUV_84Z,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb,COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb -7RSV_7IQ,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb,C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb -7QGP_DJ8,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb,Cc1cc(Cl)ccc1CNC(=O)Nc1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1,data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb +7CNQ_G8X,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNQ_G8X_holo_aligned_predicted_protein.pdb,O=C(O)[C@H]1NCC[C@H]1O|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNQ_G8X_holo_aligned_predicted_protein.pdb +7C0U_FGO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C0U_FGO_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CO)[C@H]3CC(O)(O)C[C@H]32)c(=O)[nH]1|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C0U_FGO_holo_aligned_predicted_protein.pdb +7EBG_J0L,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EBG_J0L_holo_aligned_predicted_protein.pdb,CNc1cccc2c1NC(=O)C2(C)C|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EBG_J0L_holo_aligned_predicted_protein.pdb +7WUY_76N,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUY_76N_holo_aligned_predicted_protein.pdb,C[C@@H]1C=C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)c1c(O)c([C@]2(O)CC[C@H](O)[C@@H]3O[C@@H]32)c[nH]c1=O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUY_76N_holo_aligned_predicted_protein.pdb +7PT3_3KK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PT3_3KK_holo_aligned_predicted_protein.pdb,CC(C)(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|Cc1ncc(Cc2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|Cc1ncc(Cc2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PT3_3KK_holo_aligned_predicted_protein.pdb +7C3U_AZG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C3U_AZG_holo_aligned_predicted_protein.pdb,Nc1nc(O)c2[nH]nnc2n1|OCCO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C3U_AZG_holo_aligned_predicted_protein.pdb +7PGX_FMN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PGX_FMN_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|COCCO|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCOCCO|[Ca+2]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PGX_FMN_holo_aligned_predicted_protein.pdb +7FB7_8NF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FB7_8NF_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|Cc1cc(C)c(N)cn1|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FB7_8NF_holo_aligned_predicted_protein.pdb +5SIS_JSM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SIS_JSM_holo_aligned_predicted_protein.pdb,CNCCN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1|[Mg+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SIS_JSM_holo_aligned_predicted_protein.pdb +8AIE_M7L,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AIE_M7L_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C/N=C(\CON)C(=O)O)c1O|Cc1ncc(COP(=O)(O)O)c(CN=C2CONC2=O)c1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AIE_M7L_holo_aligned_predicted_protein.pdb +7CTM_BDP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CTM_BDP_holo_aligned_predicted_protein.pdb,CC(C)O|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|NC(CO)C[SH](O)O|O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CTM_BDP_holo_aligned_predicted_protein.pdb +7LCU_XTA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LCU_XTA_holo_aligned_predicted_protein.pdb,CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1|OCCO|OCCO|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LCU_XTA_holo_aligned_predicted_protein.pdb +6YMS_OZH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YMS_OZH_holo_aligned_predicted_protein.pdb,CC(C)C[C@H](NC(=O)CN[P@@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O|CS(C)=O|CS(C)=O|CS(C)=O|OCC(O)CO|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2]|[NH3+]C(CO)(CO)CO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YMS_OZH_holo_aligned_predicted_protein.pdb +7PK0_BYC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PK0_BYC_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PK0_BYC_holo_aligned_predicted_protein.pdb +8CNH_V6U,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CNH_V6U_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|COC(=O)c1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CNH_V6U_holo_aligned_predicted_protein.pdb +7M6K_YRJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M6K_YRJ_holo_aligned_predicted_protein.pdb,O=C(NCc1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1)Nc1ccc([N+](=O)[O-])cc1|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M6K_YRJ_holo_aligned_predicted_protein.pdb +7SFO_98L,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SFO_98L_holo_aligned_predicted_protein.pdb,Oc1cccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SFO_98L_holo_aligned_predicted_protein.pdb +8EAB_VN2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EAB_VN2_holo_aligned_predicted_protein.pdb,O=C(N[C@H](C(=O)Nc1cnccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1)c1cnccc1-c1ccc(C(F)(F)F)cc1|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EAB_VN2_holo_aligned_predicted_protein.pdb +7ZTL_BCN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZTL_BCN_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=C(O)CN(CCO)CCO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCCNC(O)CCC(O)O|[Mg+2]|[Mg+2]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZTL_BCN_holo_aligned_predicted_protein.pdb +7MWU_ZPM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWU_ZPM_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)C1CCC1|OCCOCCOCCO|OCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWU_ZPM_holo_aligned_predicted_protein.pdb +7TYP_KUR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TYP_KUR_holo_aligned_predicted_protein.pdb,Cc1nccnc1-c1nn2c(=O)cc(-c3ccc(C4CCCCC4)cc3)[nH]c2c1C(=O)N1CC(CF)C1|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TYP_KUR_holo_aligned_predicted_protein.pdb +6YQV_8K2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQV_8K2_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CS(C)=O|CS(C)=O|CS(C)=O|NC(CO)CC1CCC(OS(O)(O)O)CC1|NS(=O)(=O)c1ccc(Cl)s1|O=P([O-])([O-])[O-]|OCC(O)CO|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQV_8K2_holo_aligned_predicted_protein.pdb +6XM9_V55,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XM9_V55_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|COc1cc(C=O)ccc1O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|[Co+2]|[Co+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XM9_V55_holo_aligned_predicted_protein.pdb +7PIH_7QW,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PIH_7QW_holo_aligned_predicted_protein.pdb,C[C@H](O)CC(C)(C)O|N[C@@H]1CCN(Cc2cccc(-c3ccc4c(O)nccc4c3)c2)C1|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PIH_7QW_holo_aligned_predicted_protein.pdb +7T0D_FPP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T0D_FPP_holo_aligned_predicted_protein.pdb,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O|CCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1|O=S(=O)(O)C[C@H](O)CNC1CCCCC1|O=S(=O)(O)C[C@H](O)CNC1CCCCC1|O=S(=O)(O)C[C@H](O)CNC1CCCCC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T0D_FPP_holo_aligned_predicted_protein.pdb +7XI7_4RI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XI7_4RI_holo_aligned_predicted_protein.pdb,CCCCCCc1nc(N)nc(N)c1-c1ccccc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XI7_4RI_holo_aligned_predicted_protein.pdb +7PRI_7TI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRI_7TI_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O|OCC(O)CO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRI_7TI_holo_aligned_predicted_protein.pdb +8FLV_ZB9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FLV_ZB9_holo_aligned_predicted_protein.pdb,CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1|CS(C)=O|CS(C)=O|CS(C)=O|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FLV_ZB9_holo_aligned_predicted_protein.pdb +7N4W_P4V,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4W_P4V_holo_aligned_predicted_protein.pdb,COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2|O=S(=O)([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4W_P4V_holo_aligned_predicted_protein.pdb +7OEO_V9Z,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OEO_V9Z_holo_aligned_predicted_protein.pdb,CNC(=O)CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(OC)c(C)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OEO_V9Z_holo_aligned_predicted_protein.pdb +5SB2_1K2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SB2_1K2_holo_aligned_predicted_protein.pdb,O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1|[I-]|[I-]|[I-]|[I-]|[I-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SB2_1K2_holo_aligned_predicted_protein.pdb +7MGY_ZD1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGY_ZD1_holo_aligned_predicted_protein.pdb,N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O|OCCOCCO|OCCOCCOCCO|OCCOCCOCCO|OCCOCCOCCO|OCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGY_ZD1_holo_aligned_predicted_protein.pdb +7OPG_06N,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OPG_06N_holo_aligned_predicted_protein.pdb,CCCNc1nn2c(-c3ccc(O)cc3)cnc2s1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=S(=O)(O)CCN1CCN(CCO)CC1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OPG_06N_holo_aligned_predicted_protein.pdb +7OLI_8HG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OLI_8HG_holo_aligned_predicted_protein.pdb,Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OLI_8HG_holo_aligned_predicted_protein.pdb +8FAV_4Y5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FAV_4Y5_holo_aligned_predicted_protein.pdb,Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1|Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)c1cccc(C#N)c1|O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FAV_4Y5_holo_aligned_predicted_protein.pdb +7R59_I5F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R59_I5F_holo_aligned_predicted_protein.pdb,OCC(O)CO|Oc1ccc2c(c1)sc1nncn12,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R59_I5F_holo_aligned_predicted_protein.pdb +6XHT_V2V,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XHT_V2V_holo_aligned_predicted_protein.pdb,N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|N#C[S-]|Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(=O)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XHT_V2V_holo_aligned_predicted_protein.pdb +8EX2_Q2Q,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EX2_Q2Q_holo_aligned_predicted_protein.pdb,O=C1CC(c2ccccc2)=Nc2c(-c3ccccc3)c(C(F)(F)F)nn21|OCC(O)CO|OCC(O)CO|OCC(O)CO|[HH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EX2_Q2Q_holo_aligned_predicted_protein.pdb +7LOU_IFM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOU_IFM_holo_aligned_predicted_protein.pdb,O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1|O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OC[C@H]1CNC[C@@H](O)[C@@H]1O|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOU_IFM_holo_aligned_predicted_protein.pdb +6XBO_5MC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XBO_5MC_holo_aligned_predicted_protein.pdb,CC(O)OC[C@H](O)CO|CC(O)OC[C@H](O)CO|CCCCC(O)OC[C@H](O)CO|CCCCC(O)OC[C@H](O)CO|CCCCC(O)OC[C@H](O)CO|CCCCCCC(O)OC[C@H](O)CO|CCCCCCC(O)OC[C@H](O)CO|CCCCCCCC(O)OC[C@H](O)CO|CCCCCCCC(O)OC[C@H](O)CO|CCCCCCCCCCCCC(O)OC[C@H](O)CO|CCCCCCCCCCCCCC(O)OC[C@H](O)CO|CCCCCCCCOCCCO|CCCOCCCO|Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N|OCCOCCOCCO|OCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XBO_5MC_holo_aligned_predicted_protein.pdb +6TW7_NZB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW7_NZB_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CN(C)Cc1[nH]nc2ccc(-c3ccc(F)cc3OCCc3cccnc3)cc12|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW7_NZB_holo_aligned_predicted_protein.pdb +7U3J_L6U,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U3J_L6U_holo_aligned_predicted_protein.pdb,CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U3J_L6U_holo_aligned_predicted_protein.pdb +7UYB_OK0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UYB_OK0_holo_aligned_predicted_protein.pdb,NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nnn[nH]1|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UYB_OK0_holo_aligned_predicted_protein.pdb +7WJB_BGC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WJB_BGC_holo_aligned_predicted_protein.pdb,OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WJB_BGC_holo_aligned_predicted_protein.pdb +7RC3_SAH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RC3_SAH_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|OCCOCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO|[Ca+2]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RC3_SAH_holo_aligned_predicted_protein.pdb +7RZL_NPO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RZL_NPO_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|NC(CO)CSO|O=CO|O=S(=O)(O)CCN1CCN(CCO)CC1|O=[N+]([O-])c1ccc(O)cc1|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RZL_NPO_holo_aligned_predicted_protein.pdb +6WTN_RXT,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6WTN_RXT_holo_aligned_predicted_protein.pdb,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6WTN_RXT_holo_aligned_predicted_protein.pdb +7MY1_IPE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MY1_IPE_holo_aligned_predicted_protein.pdb,C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MY1_IPE_holo_aligned_predicted_protein.pdb +7AN5_RDH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AN5_RDH_holo_aligned_predicted_protein.pdb,C=C(Oc1cccc(C(=O)O)c1)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AN5_RDH_holo_aligned_predicted_protein.pdb +7JY3_VUD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JY3_VUD_holo_aligned_predicted_protein.pdb,C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|C1COCCOCCOCCOCCOCCO1|CCC1C(C)C2CC3C(C)C(CCC(O)O)[C@H]4C[C@H]5[C@@H](CCC(O)O)C(C)C6CC7[C@@H](CC)[C@H](C)[C@H]8CC1N2[Fe@SP3](N34)(N78)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)[C@H]4C[C@H]5[C@@H](CCC(O)O)C(C)[C@H]6CC7[C@@H](CC)[C@H](C)[C@H]8CC1N2[Fe@SP3](N34)(N78)N65|CCC1C(C)[C@H]2CC3[C@@H](CC)C(C)C4CC5C(C)C(CCC(O)O)C6C[C@H]7[C@@H](CCC(O)O)C(C)C8CC1N2[Fe@SP2](N56)(N43)N87|CCC1C(C)[C@H]2CC3[C@@H](CC)C(C)[C@H]4CC5[C@H](C)[C@@H](CCC(O)O)[C@@H]6C[C@H]7[C@@H](CCC(O)O)[C@H](C)C8CC1N2[Fe@SP1](N34)(N56)N87|C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1|O=O|O=O|O=O|O=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JY3_VUD_holo_aligned_predicted_protein.pdb +7D5C_GV6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D5C_GV6_holo_aligned_predicted_protein.pdb,CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O)[C@@H](C)C=CC(=O)O)O2)O[C@H]1C=CC(C)=CC(=O)O|CC[C@H](C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D5C_GV6_holo_aligned_predicted_protein.pdb +7WUX_6OI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUX_6OI_holo_aligned_predicted_protein.pdb,CCOCCOCCOCC|N[C@@H](CC[C@H](O)[C@@H](N)COS(=O)(=O)O)C(=O)O|OCCOCCOCCO|[HH]|[HH]|[HH]|[HH]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WUX_6OI_holo_aligned_predicted_protein.pdb +8F8E_XJI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F8E_XJI_holo_aligned_predicted_protein.pdb,NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1ccc(F)c(Cl)c1|O=C(O)CC(O)(CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F8E_XJI_holo_aligned_predicted_protein.pdb +8F4J_PHO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F4J_PHO_holo_aligned_predicted_protein.pdb,C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C|CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O|CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O|CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O|CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=C(C)C1=O|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C|CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe@SP3]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4|CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe@SP3]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5[C@H](CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(CC)C(C)[C@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9CC1N2[Mg@@](N98)(N56)N34)[C@@H](O)[C@@H]7C(O)OC|CCC1C(C)C2CC3C(CC)C(C)[C@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8[C@H](C(C)C9CC1N2[Mg@](N98)(N56)N34)C(O)[C@@H]7C(O)OC|CCC1C(C)C2CC3C(CC)[C@H](C)[C@H]4C[C@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@@H]7C8C(C(C)C9CC1N2[Mg@](N98)(N34)N65)C(O)[C@@H]7C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)C(C)C9CC1N2[Mg@@](N98)(N76)N34)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)[C@H](C)[C@@H]9C[C@H]1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5C(O)OC)[C@H](C)C5C[C@@H]7C(CC)C(C)[C@@H]8CC1N2[Mg@](N65)(N34)N78|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5C(O)OC)[C@H](C)C5C[C@@H]7C(CC)[C@H](C)[C@@H]8C[C@H]1N2[Mg@](N65)(N34)N78|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5C(O)OC)[C@H](C)[C@@H]5C[C@@H]7C(CC)C(C)C8CC1N2[Mg@](N34)(N87)N65|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C([C@H](C)C7C[C@@H]8C(CC)C(C)C9CC1N2[Mg@](N67)(N34)N98)[C@@H](O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@@H](C(C)C7CC8C(CC)C(C)C9CC1N2[Mg@](N98)(N76)N34)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@@H](C(C)C7CC8C(CC)C(C)C9CC1N2[Mg@](N98)(N76)N34)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@H](C(C)C7CC8C(CC)C(C)[C@H]9CC1N2[Mg@@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@H](C(O)[C@@H]5C(O)OC)C(C)[C@@H]5CC7C(CC)[C@H](C)[C@@H]8CC1N2[Mg@@](N34)(N65)N78|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@H](C(O)[C@@H]5C(O)OC)[C@@H](C)C5C[C@H]7C(CC)C(C)C8CC1N2[Mg@](N34)(N65)N87|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@H](C(O)[C@@H]5C(O)OC)[C@H](C)C5C[C@@H]7C(CC)[C@H](C)[C@@H]8C[C@H]1N2[Mg@](N65)(N34)N78|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7CC8C(CC)C(C)C9CC1N2[Mg@](N98)(N76)N34)[C@H](O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7C[C@@H]8C(CC)C(C)C9CC1N2[Mg@](N76)(N34)N98)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@H]5C6C(C(C)C7C[C@@H]8C(CC)C(C)C9CC1N2[Mg@](N76)(N34)N98)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@H]5C6C(C(O)[C@@H]5C(O)OC)[C@H](C)C5C[C@@H]7C(CC)C(C)C8CC1N2[Mg@](N56)(N34)N87|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C5C6[C@@H](C(C)C7C[C@@H]8C(CC)C(C)[C@@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C5[C@@H](C(O)OC)C(O)[C@@H]6C(C)[C@H]7CC8C(CC)C(C)C9CC1N2[Mg@@](N98)(N34)N7[C@H]56|CCC1C(C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6C(C(C)C7CC8C(CC)C(C)[C@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2CC3[C@@H](CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C7C8C([C@@H](C)[C@H]9CC1N2[Mg@](N43)(N89)N56)[C@H](O)[C@@H]7C(O)OC|CCC1C(C)C2CC3[C@@H](CC)C(C)[C@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(O)[C@@H]7C(O)OC)[C@@H](C)C7CC1N2[Mg@](N87)(N56)N34|CCC1C(C)C2CC3[C@@H](CC)[C@@H](C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9CC1N2[Mg@](N98)(N56)N34)C(O)[C@@H]7C(O)OC|CCC1C(C)C2CC3[C@H](CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C7C8[C@H](C(O)[C@@H]7C(O)OC)[C@@H](C)[C@H]7CC1N2[Mg@@](N43)(N87)N56|CCC1C(C)C2CC3[C@H](CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C7[C@@H](C(O)OC)C(O)[C@@H]8C(C)C9C[C@H]1N2[Mg@@](N43)(N9[C@H]78)N56|CCC1C(C)C2CC3[C@H](CC)[C@H](C)[C@@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@H]7C8C(C(C)C9CC1N2[Mg@@](N98)(N56)N34)C(O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@@H]3C(CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9C[C@H]1N2[Mg@@](N98)(N56)N43)C(O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@@H]3C(CC)C(C)C4C[C@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@@H]7C8C(C(C)C9CC1N2[Mg@](N98)(N43)N65)C(O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@@H]3[C@H](CC)C(C)C4C[C@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@@H]7C8C(C(C)C9CC1N2[Mg@](N98)(N43)N65)[C@H](O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@H]3C(CC)C(C)[C@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C7C8C(C(C)C9CC1N2[Mg@@](N98)(N56)N43)C(O)[C@@H]7C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7C[C@H]8C(CC)[C@@H](C)C9C[C@@H]1N2[Mg@](N76)(N98)N43)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)[C@H](C)[C@@H]9CC1N2[Mg@](N76)(N43)N89)[C@H](O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7C[C@@H]8C(CC)C(C)[C@@H]9CC1N2[Mg@](N76)(N43)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7CC8C(CC)C(C)[C@H]9CC1N2[Mg@](N76)(N89)N43)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6C(C(C)C7C[C@@H]8C(CC)C(C)C9CC1N2[Mg@@](N76)(N98)N43)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4[C@@H]5C6[C@H](C(C)C7CC8C(CC)[C@@H](C)[C@H]9CC1N2[Mg@](N76)(N89)N43)[C@H](O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6[C@H](C(C)C7CC8C(CC)[C@@H](C)C9CC1N2[Mg@@](N89)(N76)N43)C(O)[C@@H]5C(O)OC|CCC1C(C)C2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6[C@H](C(C)[C@H]7C[C@H]8C(CC)[C@@H](C)[C@H]9C[C@@H]1N2[Mg@](N67)(N98)N43)[C@H](O)[C@@H]5C(O)OC|CCC1C(C)[C@@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5[C@@H](O)OC)[C@H](C)C5C[C@@H]7C(CC)[C@H](C)[C@@H]8C[C@H]1N2[Mg@](N65)(N34)N78|CCC1C(C)[C@@H]2CC3[C@@H](C)[C@H](CCC(O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)[C@H](C)[C@@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)[C@H]2CC3C(CC)C(C)[C@H]4C[C@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9CC1N2[Mg@@](N98)(N34)N65)C(O)[C@@H]7C(O)OC|CCC1C(C)[C@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8C(CC)C(C)[C@@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)[C@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(O)[C@@H]5C(O)OC)[C@@H](C)[C@H]5C[C@H]7C(CC)C(C)C8CC1N2[Mg@](N34)(N65)N87|CCC1C(C)[C@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@@H](C(C)C7CC8C(CC)C(C)[C@@H]9CC1N2[Mg@](N76)(N34)N89)C(O)[C@@H]5C(O)OC|CCC1C(C)[C@H]2CC3[C@@H](CC)C(C)[C@H]4C[C@@H]5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(O)[C@@H]7C(O)OC)[C@@H](C)C7C[C@@H]1N2[Mg@@](N87)(N34)N65|CCC1C(C)[C@H]2C[C@@H]3C(CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7C8C(C(C)C9CC1N2[Mg@@](N98)(N56)N43)C(O)[C@@H]7C(O)OC|CCC1C(C)[C@H]2C[C@H]3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6C(C(C)C7CC8C(CC)[C@@H](C)[C@H]9CC1N2[Mg@](N76)(N89)N43)[C@H](O)[C@@H]5C(O)OC|CCC1C2CC3C(C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@@]34N6C(CC7[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCCC(C)C)C5N73)C(C)[C@@H](CC)C6C[C@@H]([C@H]1C)N24|CCC1C2CC3C(C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@]34N2C(C[C@@H]2C(CC)[C@H](C)C(CC6[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C5N63)N24)[C@H]1C|CCC1C2CC3C(C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@]34N2C(C[C@@H]2C(CC)[C@H](C)C(CC6[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C5N63)N24)[C@H]1C|CCC1C2CC3C(C)[C@@H]4C5C(C6[C@@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7CC8C(C)[C@@H](CC)C9C[C@@H]([C@H]1C)N2[Mg@@](N89)(N35)N76)[C@@H](C(O)OC)[C@@H]4O|CCC1C2C[C@@H]3C(C)C4C(O)[C@H](C(O)OC)[C@@H]5C6[C@@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7C[C@@H]8[C@@H](C)C(CC)[C@H]9CC([C@H]1C)N2[Mg@](N76)(N3C45)N98|CCC1C2C[C@@H]3C(C)[C@H]4C5C(C6[C@@H](CCC(O)OCCC(C)CCC[C@H](C)CCCC(C)C)[C@H](C)[C@@H]7CC8C(C)C(CC)[C@@H]9C[C@H]([C@@H]1C)N2[Mg@@](N53)(N89)N67)[C@@H](C(O)OC)[C@H]4O|CCC1C2C[C@H]3[C@@H](C)C(CC)C4CC5C(C)C6C(O)[C@H](C(O)OC)C7C6N5[Mg@]5(N2[C@H](C[C@H]2[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C7N25)[C@H]1C)N43|CCC1C2C[C@H]3[C@@H](C)C(CC)C4CC5C(C)[C@@H]6C(O)[C@H](C(O)OC)C7C8[C@@H](CCC(O)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C9CC([C@H]1C)N2[Mg@](N98)(N43)N5[C@@H]76|CCC1[C@@H](C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4[C@@H]5C6[C@H]([C@@H](C)[C@H]7C[C@H]8C(CC)[C@@H](C)[C@H]9C[C@@H]1N2[Mg@](N34)(N67)N98)[C@H](O)[C@@H]5C(O)OC|CCC1[C@H](C)C2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6[C@@H]([C@H](C)[C@@H]7CC8C(CC)[C@H](C)[C@@H]9C[C@H]1N2[Mg@@](N34)(N67)N89)[C@@H](O)[C@@H]5C(O)OC|CCC1[C@H](C)C2CC3[C@H](CC)C(C)C4CC5[C@@H](C)[C@H](CCC(O)OCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6C7[C@@H](C(O)OC)C(O)[C@@H]8C(C)C9C[C@H]1N2[Mg@](N43)(N56)N9[C@H]78|CCC1[C@H](C)C2C[C@@H]3C(CC)C(C)[C@@H]4CC5[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6[C@H]7C8C(C(O)[C@@H]7C(O)OC)[C@H](C)C7C[C@H]1N2[Mg@@](N78)(N56)N34|CCC1[C@H]2CC3C(C)C4C(O)[C@H](C(O)OC)[C@@H]5C4N3[Mg@@]34N6C(CC7[C@@H](C)[C@@H](CC)[C@@H](C[C@@H]([C@H]1C)N23)N74)[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]56|CCC1[C@H]2CC3[C@@H](C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@@]34N6C(CC7[C@@H](C)[C@@H](CC)C(C[C@@H]([C@H]1C)N23)N74)[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C56|CCC1[C@H]2CC3[C@@H](C)C4C(O)[C@H](C(O)OC)C5C4N3[Mg@@]34N6C(CC7[C@@H](C)[C@@H](CC)C(C[C@@H]([C@H]1C)N23)N74)[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C56|CCC1[C@H]2CC3[C@@H](C)C4C(O)[C@H](C(O)OC)[C@@H]5C4N3[Mg@@]34N6C(C[C@H]7C(C)[C@@H](CC)[C@@H](C[C@@H]([C@H]1C)N23)N74)[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C56|CCC1[C@H]2C[C@H]3[C@@H](C)C(CC)[C@H]4CC5[C@@H](C)[C@@H]6C7C([C@@H](C(O)OC)[C@@H]6O)[C@H]6[C@@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C8C[C@H]([C@H]1C)N2[Mg@](N75)(N86)N43|CCCCCC(C)CCOC(O)CC[C@@H]1C2C3C4C(C(C)C5CC6C(CC)C(C)C7CC8C(CC)C(C)C9C[C@@H]([C@H]1C)N2[Mg@@](N98)(N76)N54)C(O)[C@@H]3C(O)OC|CCCCCC(O)O|CCCCCCCCCC|CCCCCCCCCC|CCCCCCCCCC|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCC(O)O|CCCCCCCCCCC(O)O|CCCCCCCCCCCC(O)O|CCCCCCCCCCCCC(O)O|CCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)O|CCCCCCCCCCCCCCCC(O)OCCCO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCCCCCCCCC(O)OC[C@H](C)OC(O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(O)CC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(O)CCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)OC[C@H](CO[PH](O)(O)OC[C@@H](O)CO)OC(O)CCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)O[C@@H](CO)COC(O)CCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)O[C@H](COC(O)CCCCCCCCCC)CO[C@@H]1O[C@H](CS(O)(O)O)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)O|CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC(O)OC[C@H](CO)O[C@@H](O)CCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(O)CCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](C)O|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO[PH](O)(O)OC[C@@H](O)CO)O[C@H](O)CCCCC|CCCCCCCCCCCCCCC[C@@H](O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)CO[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@H](O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@H](O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)O[C@@H](O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCC[C@H](O)O[C@H](CO[C@@H](O)CCCCCCCC)CO[PH](O)(O)OC[C@@H](O)CO|CCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@@H](O)CCCCCCCCCC|CCCCC[C@@H](C)CCCC(C)CCOC(O)CC[C@@H]1C2C3C4[C@@H](C(C)C5C[C@@H]6C(CC)[C@H](C)C7C[C@@H]8C(CC)[C@H](C)C9CC([C@H]1C)N2[Mg@](N54)(N76)N98)[C@@H](O)[C@@H]3C(O)OC|CCCCC[C@@H](C)CCC[C@@H](C)CCCC(C)CCOC(O)CC[C@H]1[C@H](C)[C@@H]2CC3[C@@H](C)[C@@H](CC)C4CC5C(C)C(CC)[C@H]6CC7C(C)[C@H]8C(O)[C@H](C(O)OC)C9C8N7[Mg@](N34)(N56)N2[C@@H]91|CC[C@@H]1[C@H](C)[C@@H]2CC3[C@@H](C)[C@H](CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4C5C6C(C(C)C7CC8[C@@H](CC)[C@H](C)C9C[C@H]1N2[Mg@@](N76)(N98)N34)C(O)[C@@H]5C(O)OC|CSCCC(CO)NCO|CSCCC(CO)NCO|CSCCC(CO)NCO|CSCCC(CO)NCO|CSCCC(CO)NCO|CSCCC(CO)NCO|O|O1[Mn]234O5->[Ca]12678O1->[Mn]2O[Mn]1269%10<-O3[Mn]5479<-O8%10|O1[Mn]234O5->[Ca]12678O1->[Mn]2O[Mn]1269%10<-O3[Mn]5479<-O8%10|O=C([O-])O|O=C([O-])O|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Fe+2]|[Fe+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8F4J_PHO_holo_aligned_predicted_protein.pdb +7PL1_SFG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PL1_SFG_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCCOCCO|OCCOCCO|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PL1_SFG_holo_aligned_predicted_protein.pdb +6Z14_Q4Z,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z14_Q4Z_holo_aligned_predicted_protein.pdb,CC1=[NH+][C@H]2[C@@H](O1)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]2O|O=[N+]([O-])[O-]|OCC(CO)(CO)NCCCNC(CO)(CO)CO|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z14_Q4Z_holo_aligned_predicted_protein.pdb +7ODY_DGI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ODY_DGI_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ODY_DGI_holo_aligned_predicted_protein.pdb +7RKW_5TV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RKW_5TV_holo_aligned_predicted_protein.pdb,CCC1C(C)C2C[C@@H]3[C@H](CC)[C@@H](C)C4C[C@@H]5C(C)C(CCC(O)O)[C@H]6C[C@@H]7[C@@H](CCC(O)O)C(C)C8CC1N2[Fe@SP3](N43)(N87)N56|O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RKW_5TV_holo_aligned_predicted_protein.pdb +5SAK_ZRY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SAK_ZRY_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|N=C1N/C(=N\Nc2ccccc2)c2ccccc21|OCC(O)CO|[HH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SAK_ZRY_holo_aligned_predicted_protein.pdb +8AUH_L9I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AUH_L9I_holo_aligned_predicted_protein.pdb,CCOC(=O)/C(=N\O)C(C)=O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=S(=O)(O)CCN1CCN(CCO)CC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AUH_L9I_holo_aligned_predicted_protein.pdb +8C5M_MTA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C5M_MTA_holo_aligned_predicted_protein.pdb,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C5M_MTA_holo_aligned_predicted_protein.pdb +7N03_ZRP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N03_ZRP_holo_aligned_predicted_protein.pdb,CCCCCCNc1ccc2ncc(C(=O)NC)c(Nc3ccccc3)c2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N03_ZRP_holo_aligned_predicted_protein.pdb +7U0U_FK5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U0U_FK5_holo_aligned_predicted_protein.pdb,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC|O=P([O-])([O-])[O-]|OCCOCCOCCOCCO|[Ca+2]|[Ca+2]|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7U0U_FK5_holo_aligned_predicted_protein.pdb +7OFK_VCH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFK_VCH_holo_aligned_predicted_protein.pdb,CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1|CS(C)=O|CS(C)=O|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFK_VCH_holo_aligned_predicted_protein.pdb +7ULC_56B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ULC_56B_holo_aligned_predicted_protein.pdb,Nc1nc2c(c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ULC_56B_holo_aligned_predicted_protein.pdb +7TS6_KMI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TS6_KMI_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)[C@H](C)C8CC1N2[Fe@SP1](N34)(N65)N78|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7[C@@H](CC)C(C)C8CC1N2[Fe@SP1](N34)(N65)N87|CNCc1cccc(-c2cc(C)cc(N)n2)c1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TS6_KMI_holo_aligned_predicted_protein.pdb +7NF3_4LU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF3_4LU_holo_aligned_predicted_protein.pdb,Cc1cc2c3c(c1C)C(C)(C)CC=[N+]3c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O|[K+]|[K+]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF3_4LU_holo_aligned_predicted_protein.pdb +7Z1Q_NIO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z1Q_NIO_holo_aligned_predicted_protein.pdb,O=C(O)c1cccnc1|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z1Q_NIO_holo_aligned_predicted_protein.pdb +7QPP_VDX,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QPP_VDX_holo_aligned_predicted_protein.pdb,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QPP_VDX_holo_aligned_predicted_protein.pdb +7QHL_D5P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHL_D5P_holo_aligned_predicted_protein.pdb,NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OC[C@@H](O)CS|OC[C@@H](O)CS|OC[C@@H](O)CS,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHL_D5P_holo_aligned_predicted_protein.pdb +7P4C_5OV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P4C_5OV_holo_aligned_predicted_protein.pdb,O=C([O-])C(=O)[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S1(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P4C_5OV_holo_aligned_predicted_protein.pdb +7VQ9_ISY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VQ9_ISY_holo_aligned_predicted_protein.pdb,C=C(C)CCS[P@@](=O)(O)OP(=O)(O)O|CC(C)=CCCC(C)=CCCC(C)=CCSP(=O)(O)OP(=O)(O)O|CC(C)=CCCC(C)=CCCC(C)=CCSP(=O)(O)OP(=O)(O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VQ9_ISY_holo_aligned_predicted_protein.pdb +6VTA_AKN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6VTA_AKN_holo_aligned_predicted_protein.pdb,CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6VTA_AKN_holo_aligned_predicted_protein.pdb +7V43_C4O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V43_C4O_holo_aligned_predicted_protein.pdb,CCC1C2CC3[C@@H](C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6C[C@H]7[C@@H](C)C(CC)C8CC([C@H]1C)N2[Fe@SP2](N65)(N43)N87|Cc1ccc(Cl)cc1|O=P([O-])([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V43_C4O_holo_aligned_predicted_protein.pdb +6M2B_EZO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M2B_EZO_holo_aligned_predicted_protein.pdb,CN(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=C(O)c1cc(=O)[nH]c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M2B_EZO_holo_aligned_predicted_protein.pdb +7OP9_06K,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OP9_06K_holo_aligned_predicted_protein.pdb,Clc1nc(Cl)c2[nH]cnc2n1|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|NC(CO)CS(O)(O)O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OP9_06K_holo_aligned_predicted_protein.pdb +7UJ5_DGL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ5_DGL_holo_aligned_predicted_protein.pdb,N[C@H](CCC(=O)O)C(=O)O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ5_DGL_holo_aligned_predicted_protein.pdb +7OZC_G6S,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZC_G6S_holo_aligned_predicted_protein.pdb,O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZC_G6S_holo_aligned_predicted_protein.pdb +7TB0_UD1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TB0_UD1_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O|CC[C@H](O)P(=O)(O)O|CC[C@H](O)P(=O)(O)O|CC[C@H](O)P(=O)(O)O|CC[C@H](O)P(=O)(O)O|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TB0_UD1_holo_aligned_predicted_protein.pdb +8C3N_ADP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C3N_ADP_holo_aligned_predicted_protein.pdb,CCc1cc(CC)nc(N)n1|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8C3N_ADP_holo_aligned_predicted_protein.pdb +7NUT_GLP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NUT_GLP_holo_aligned_predicted_protein.pdb,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NUT_GLP_holo_aligned_predicted_protein.pdb +7P1M_4IU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1M_4IU_holo_aligned_predicted_protein.pdb,Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc2ccc(C(=O)O)cc21|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1M_4IU_holo_aligned_predicted_protein.pdb +7EPV_FDA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EPV_FDA_holo_aligned_predicted_protein.pdb,Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7EPV_FDA_holo_aligned_predicted_protein.pdb +6Z0R_Q4H,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z0R_Q4H_holo_aligned_predicted_protein.pdb,N#Cc1cncnc1N|O=S(=O)([O-])[O-]|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z0R_Q4H_holo_aligned_predicted_protein.pdb +7P1F_KFN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1F_KFN_holo_aligned_predicted_protein.pdb,NC1CC(=O)NC1=O|NC1CC(=O)NC1=O|O=C(O)C1=C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P1F_KFN_holo_aligned_predicted_protein.pdb +7VB8_STL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VB8_STL_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VB8_STL_holo_aligned_predicted_protein.pdb +6YR2_T1C,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YR2_T1C_holo_aligned_predicted_protein.pdb,C[NH+](C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YR2_T1C_holo_aligned_predicted_protein.pdb +7CIJ_G0C,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CIJ_G0C_holo_aligned_predicted_protein.pdb,CSCCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CIJ_G0C_holo_aligned_predicted_protein.pdb +7UMW_NAD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UMW_NAD_holo_aligned_predicted_protein.pdb,Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccccc12|Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CC[C@H](N)C(=O)N3)oc2ccccc12|NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UMW_NAD_holo_aligned_predicted_protein.pdb +7TOM_5AD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TOM_5AD_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCC(O)O[C@H](CO[C@H](O)CCCCCCCCCCCCC)CO[PH](O)(O)O|C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|N#C[S-]|[Fe+3]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TOM_5AD_holo_aligned_predicted_protein.pdb +7SUC_COM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SUC_COM_holo_aligned_predicted_protein.pdb,CC(CCC(N)CO)NC(N)[NH3+]|CC(CCC(N)CO)NC(N)[NH3+]|CC(N)(CO)CCC(N)O|CC(N)(CO)CCC(N)O|CN1CNCC1CC(N)CO|CN1CNCC1CC(N)CO|CSCC(N)CO|CSCC(N)CO|C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O|C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O|C[C@@]12CC(=O)N[C@@]13C[C@H]1[C@@H](CCC(=O)O)[C@](C)(CC(N)=O)C4=N1->[Ni@SP1+]15<-N6=C7C(=C8[C@@H](CCC(=O)O)[C@H](CC(=O)O)C(=CC(=N->13)[C@H]2CCC(=O)O)N85)C(=O)CC[C@H]7[C@H](CC(=O)O)[C@H]6C4|C[C@@]12CC(=O)N[C@@]13C[C@H]1[C@@H](CCC(=O)O)[C@](C)(CC(N)=O)C4=N1->[Ni@SP1+]15<-N6=C7C(=C8[C@@H](CCC(=O)O)[C@H](CC(=O)O)C(=CC(=N->13)[C@H]2CCC(=O)O)N85)C(=O)CC[C@H]7[C@H](CC(=O)O)[C@H]6C4|NC(CO)CC(O)O|NC(CO)CC(O)O|NCCS|NCCS|O=S(=O)(O)CCS|OCCO|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SUC_COM_holo_aligned_predicted_protein.pdb +7DQL_4CL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DQL_4CL_holo_aligned_predicted_protein.pdb,Nc1nc2ccccc2[nH]1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|Oc1ccc(Cl)cc1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DQL_4CL_holo_aligned_predicted_protein.pdb +7CUO_PHB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CUO_PHB_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(O)cc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CUO_PHB_holo_aligned_predicted_protein.pdb +7QFM_AY3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QFM_AY3_holo_aligned_predicted_protein.pdb,O=C1Nc2ccccc2/C1=C\c1ccc(C(=O)O)cc1|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QFM_AY3_holo_aligned_predicted_protein.pdb +7Q2B_M6H,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q2B_M6H_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|[Mg+2]|[Mg+2]|c1ccc(CC2NCCN2)cc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q2B_M6H_holo_aligned_predicted_protein.pdb +7MWN_WI5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWN_WI5_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCOCCO|[Cl-]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MWN_WI5_holo_aligned_predicted_protein.pdb +7L5F_XNG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L5F_XNG_holo_aligned_predicted_protein.pdb,CCCCCCCCCC(=O)NCCCC(=O)O|OCC(O)CO|[Co+2]|[Co+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L5F_XNG_holo_aligned_predicted_protein.pdb +8DSC_NCA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DSC_NCA_holo_aligned_predicted_protein.pdb,NC(=O)c1cccnc1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DSC_NCA_holo_aligned_predicted_protein.pdb +7ZDY_6MJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZDY_6MJ_holo_aligned_predicted_protein.pdb,CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O|C[C@H](O)CC(C)(C)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZDY_6MJ_holo_aligned_predicted_protein.pdb +7AKL_RK5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AKL_RK5_holo_aligned_predicted_protein.pdb,Cc1oc2ccc(-c3cc(N)nc(N)c3)cc2c1C|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AKL_RK5_holo_aligned_predicted_protein.pdb +7NP6_UK8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NP6_UK8_holo_aligned_predicted_protein.pdb,O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NP6_UK8_holo_aligned_predicted_protein.pdb +7JXX_VP7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JXX_VP7_holo_aligned_predicted_protein.pdb,CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JXX_VP7_holo_aligned_predicted_protein.pdb +7LOE_Y84,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOE_Y84_holo_aligned_predicted_protein.pdb,Fc1cccc2ccccc12|OCCS|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LOE_Y84_holo_aligned_predicted_protein.pdb +7KM8_WPD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KM8_WPD_holo_aligned_predicted_protein.pdb,CCc1nc(N)nc(N)c1OCCCOc1cccc(C[C@@H](C(=O)O)C(F)F)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|[Cl-]|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KM8_WPD_holo_aligned_predicted_protein.pdb +7UY4_SMI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UY4_SMI_holo_aligned_predicted_protein.pdb,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)CC3(O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UY4_SMI_holo_aligned_predicted_protein.pdb +7CL8_TES,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CL8_TES_holo_aligned_predicted_protein.pdb,CCC1C(C)C2C[C@@H]3[C@H](C)[C@@H](CCC(O)O)C4C[C@@H]5C(CCC(O)O)C(C)[C@@H]6C[C@@H]7[C@@H](CC)[C@H](C)C8CC1N2[Fe@SP3](N43)(N87)N56|C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O|OCCOCCO|OCCOCCO|OCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CL8_TES_holo_aligned_predicted_protein.pdb +6Z1C_7EY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z1C_7EY_holo_aligned_predicted_protein.pdb,Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z1C_7EY_holo_aligned_predicted_protein.pdb +8HFN_XGC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HFN_XGC_holo_aligned_predicted_protein.pdb,COc1ccc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CS)c2)cn1|[Ca+2]|[Ca+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HFN_XGC_holo_aligned_predicted_protein.pdb +8EXL_799,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EXL_799_holo_aligned_predicted_protein.pdb,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EXL_799_holo_aligned_predicted_protein.pdb +7Z7F_IF3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z7F_IF3_holo_aligned_predicted_protein.pdb,CNc1nc(NC)c2ncn(C)c2n1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z7F_IF3_holo_aligned_predicted_protein.pdb +7XG5_PLP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XG5_PLP_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XG5_PLP_holo_aligned_predicted_protein.pdb +7P2I_MFU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P2I_MFU_holo_aligned_predicted_protein.pdb,C=O|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CN(C)CCCCC(N)CO|CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O|N|O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1[C@H]1[C@@H]2N2CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN1C2=O)[C@H]%14[C@@H]%20%13)[C@H]%12[C@@H]%19%11)[C@H]%10[C@@H]%189)[C@H]8[C@@H]%177)[C@H]6[C@@H]%165)[C@H]4[C@@H]%153|O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1[C@H]1[C@@H]2N2CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN1C2=O)[C@H]%14[C@@H]%20%13)[C@H]%12[C@@H]%19%11)[C@H]%10[C@@H]%189)[C@H]8[C@@H]%177)[C@H]6[C@@H]%165)[C@H]4[C@@H]%153,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P2I_MFU_holo_aligned_predicted_protein.pdb +7MOI_HPS,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MOI_HPS_holo_aligned_predicted_protein.pdb,O=P(O)(O)Oc1ccccc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MOI_HPS_holo_aligned_predicted_protein.pdb +7LMO_NYO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LMO_NYO_holo_aligned_predicted_protein.pdb,CCN(CC)c1ccc2c(C)c(CCN3C(=O)N[C@@]4(CCN(C(=O)c5c[nH]cn5)C4)C3=O)c(=O)oc2c1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LMO_NYO_holo_aligned_predicted_protein.pdb +7MSR_DCA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MSR_DCA_holo_aligned_predicted_protein.pdb,CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|O=C(O)CCC(=O)OP(=O)(O)O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MSR_DCA_holo_aligned_predicted_protein.pdb +6ZCY_QF8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZCY_QF8_holo_aligned_predicted_protein.pdb,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCNC5)c(C)n4)n3)cc12,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZCY_QF8_holo_aligned_predicted_protein.pdb +6ZC3_JOR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZC3_JOR_holo_aligned_predicted_protein.pdb,CS(=O)(=O)Nc1ccc(F)cc1C(=O)O|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZC3_JOR_holo_aligned_predicted_protein.pdb +7LZD_YHY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LZD_YHY_holo_aligned_predicted_protein.pdb,CS(C)=O|C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCC(N(C)C)CC4)c3)[nH]c12|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LZD_YHY_holo_aligned_predicted_protein.pdb +7N4N_0BK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4N_0BK_holo_aligned_predicted_protein.pdb,COc1cc(C(=O)Nc2ccc(F)c([C@]3(CF)CC[C@@](C)(S(C)(=O)=O)C(N)=N3)c2)ncn1|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N4N_0BK_holo_aligned_predicted_protein.pdb +7KRU_ATP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KRU_ATP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCCCO|OCCCO|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KRU_ATP_holo_aligned_predicted_protein.pdb +7UTW_NAI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UTW_NAI_holo_aligned_predicted_protein.pdb,NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|O=CNC1CCCCC1|O=CNC1CCCCC1|[Cd+2]|[Cd+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UTW_NAI_holo_aligned_predicted_protein.pdb +7BKA_4JC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BKA_4JC_holo_aligned_predicted_protein.pdb,CCc1ccc(S(N)(=O)=O)cc1|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BKA_4JC_holo_aligned_predicted_protein.pdb +5SD5_HWI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SD5_HWI_holo_aligned_predicted_protein.pdb,CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C(=O)O)C1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|OCCO|OCCO|OCCO|OCCO|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/5SD5_HWI_holo_aligned_predicted_protein.pdb +7SCW_GSP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SCW_GSP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SCW_GSP_holo_aligned_predicted_protein.pdb +7SDD_4IP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SDD_4IP_holo_aligned_predicted_protein.pdb,O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SDD_4IP_holo_aligned_predicted_protein.pdb +7TH4_FFO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TH4_FFO_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2|[Cl-]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TH4_FFO_holo_aligned_predicted_protein.pdb +8D19_GSH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D19_GSH_holo_aligned_predicted_protein.pdb,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D19_GSH_holo_aligned_predicted_protein.pdb +7A1P_QW2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A1P_QW2_holo_aligned_predicted_protein.pdb,CCC[C@@H](CC(=O)C(=O)O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A1P_QW2_holo_aligned_predicted_protein.pdb +8G0V_YHT,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G0V_YHT_holo_aligned_predicted_protein.pdb,C#CCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=P([O-])([O-])[O-]|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G0V_YHT_holo_aligned_predicted_protein.pdb +7MFP_Z7P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MFP_Z7P_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H]2[C@H](O)[C@@H](O)[C@@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O[C@@H]2C)c1O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MFP_Z7P_holo_aligned_predicted_protein.pdb +7N7H_CTP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7H_CTP_holo_aligned_predicted_protein.pdb,C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|[Na+]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7H_CTP_holo_aligned_predicted_protein.pdb +7X9K_8OG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X9K_8OG_holo_aligned_predicted_protein.pdb,Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1|O=S(=O)([O-])[O-]|OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O|[Mn+2]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X9K_8OG_holo_aligned_predicted_protein.pdb +7NFB_GEN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NFB_GEN_holo_aligned_predicted_protein.pdb,CC=O|O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NFB_GEN_holo_aligned_predicted_protein.pdb +7DKT_GLF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DKT_GLF_holo_aligned_predicted_protein.pdb,OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DKT_GLF_holo_aligned_predicted_protein.pdb +7R3D_APR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R3D_APR_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O|[Fe+3]|[Fe+3],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R3D_APR_holo_aligned_predicted_protein.pdb +6YYO_Q1K,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YYO_Q1K_holo_aligned_predicted_protein.pdb,CS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1|CS(C)=O|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YYO_Q1K_holo_aligned_predicted_protein.pdb +7V14_ORU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V14_ORU_holo_aligned_predicted_protein.pdb,O=C(O)CC(O)(CC(=O)O)C(=O)O|[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2cncs2)cn1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V14_ORU_holo_aligned_predicted_protein.pdb +7SIU_9ID,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SIU_9ID_holo_aligned_predicted_protein.pdb,Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SIU_9ID_holo_aligned_predicted_protein.pdb +7TE8_P0T,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TE8_P0T_holo_aligned_predicted_protein.pdb,C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TE8_P0T_holo_aligned_predicted_protein.pdb +7F8T_FAD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F8T_FAD_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F8T_FAD_holo_aligned_predicted_protein.pdb +7TUO_KL9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TUO_KL9_holo_aligned_predicted_protein.pdb,Cc1cnc2c(N)c(C(=O)NCCc3ccc([C@@H]4C[C@H]5CC[C@@H](C4)N5)cc3)sc2n1|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TUO_KL9_holo_aligned_predicted_protein.pdb +7B94_ANP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B94_ANP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O|O=C1N=CCc2nc(-c3ccc(I)cc3)cn21|O=C1N=CCc2nc(-c3ccc(I)cc3)cn21|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B94_ANP_holo_aligned_predicted_protein.pdb +7LEV_0JO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LEV_0JO_holo_aligned_predicted_protein.pdb,C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|OCCO|OCCO|OCCO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[NH4+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LEV_0JO_holo_aligned_predicted_protein.pdb +8A1H_DLZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A1H_DLZ_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C|O=S(=O)(O)CCN1CCN(CCO)CC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A1H_DLZ_holo_aligned_predicted_protein.pdb +7NU0_DCL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NU0_DCL_holo_aligned_predicted_protein.pdb,CC(C)C[C@H](N)CO|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|OCCO|[Mg+2]|[Mg+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NU0_DCL_holo_aligned_predicted_protein.pdb +7QF4_RBF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QF4_RBF_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C|[Cl-]|[Co+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QF4_RBF_holo_aligned_predicted_protein.pdb +7Z2O_IAJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z2O_IAJ_holo_aligned_predicted_protein.pdb,COc1cccc2sc3nncn3c12|CS(C)=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Z2O_IAJ_holo_aligned_predicted_protein.pdb +7O0N_CDP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O0N_CDP_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|O=P(O)(O)S|O=P(O)(O)S|OCC(O)CO|OCC(O)CO|OCCOCCO|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O0N_CDP_holo_aligned_predicted_protein.pdb +7FRX_O88,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FRX_O88_holo_aligned_predicted_protein.pdb,O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=C([O-])C(=O)[O-]|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O|O=S(=O)(NCc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1)c1ccc(O)c(O)c1|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FRX_O88_holo_aligned_predicted_protein.pdb +7X5N_5M5,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X5N_5M5_holo_aligned_predicted_protein.pdb,Cc1n[nH]c2c1[C@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2|Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O|Cc1ncc(COP(=O)(O)O)c(CN[C@@H](CO)C(=O)O)c1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7X5N_5M5_holo_aligned_predicted_protein.pdb +8BOM_QU6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BOM_QU6_holo_aligned_predicted_protein.pdb,COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BOM_QU6_holo_aligned_predicted_protein.pdb +7K0V_VQP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7K0V_VQP_holo_aligned_predicted_protein.pdb,Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7K0V_VQP_holo_aligned_predicted_protein.pdb +7MMH_ZJY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MMH_ZJY_holo_aligned_predicted_protein.pdb,COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OCC5(C(F)(F)F)CC5)C(=O)N4C3)nc2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MMH_ZJY_holo_aligned_predicted_protein.pdb +7PJQ_OWH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PJQ_OWH_holo_aligned_predicted_protein.pdb,CNC(=S)c1cccnc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PJQ_OWH_holo_aligned_predicted_protein.pdb +7M31_TDR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M31_TDR_holo_aligned_predicted_protein.pdb,Cc1c[nH]c(=O)[nH]c1=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH]([O-])(O)OC[C@H]2O[C@@H]([NH3+])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[PH](O)(O)O|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M31_TDR_holo_aligned_predicted_protein.pdb +7FHA_ADX,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FHA_ADX_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O|[K+]|[K+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FHA_ADX_holo_aligned_predicted_protein.pdb +7BTT_F8R,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BTT_F8R_holo_aligned_predicted_protein.pdb,COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n1)N(C(=O)CN(C)C)CC2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BTT_F8R_holo_aligned_predicted_protein.pdb +7QHG_T3B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHG_T3B_holo_aligned_predicted_protein.pdb,CC(C)C(=O)Nc1ncc(C(=O)NCCN(Cc2ccccc2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)s1|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QHG_T3B_holo_aligned_predicted_protein.pdb +7N6F_0I1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N6F_0I1_holo_aligned_predicted_protein.pdb,C=O|CCC1C2CC3C(C)[C@@H](CCC(O)O)[C@@H]4C[C@@H]5[C@H](CCC(O)O)[C@H](C)C6CC7[C@H](C)[C@@H](CC)C8C[C@H]([C@H]1C)N2[Fe@SP1](N78)(N65)N34|N|O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC(F)C1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N6F_0I1_holo_aligned_predicted_protein.pdb +8AAU_LH0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AAU_LH0_holo_aligned_predicted_protein.pdb,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AAU_LH0_holo_aligned_predicted_protein.pdb +8GFD_ZHR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8GFD_ZHR_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@H](OCCc2ccc3occc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O|CS(C)=O|CS(C)=O|CS(C)=O|O=C(O)CC(O)(CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8GFD_ZHR_holo_aligned_predicted_protein.pdb +7TBU_S3P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TBU_S3P_holo_aligned_predicted_protein.pdb,O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1|[NH3+]C(CO)(CO)CO|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TBU_S3P_holo_aligned_predicted_protein.pdb +6YQW_82I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQW_82I_holo_aligned_predicted_protein.pdb,CNc1cnn(C)c(=O)c1Cl,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YQW_82I_holo_aligned_predicted_protein.pdb +7W06_ITN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W06_ITN_holo_aligned_predicted_protein.pdb,C=C(CC(=O)O)C(=O)O|O=S(=O)([O-])[O-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W06_ITN_holo_aligned_predicted_protein.pdb +7ZL5_IWE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZL5_IWE_holo_aligned_predicted_protein.pdb,CS(C)=O|NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZL5_IWE_holo_aligned_predicted_protein.pdb +7L03_F9F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L03_F9F_holo_aligned_predicted_protein.pdb,C=C(N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O|O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L03_F9F_holo_aligned_predicted_protein.pdb +7XJN_NSD,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XJN_NSD_holo_aligned_predicted_protein.pdb,NCCCNCCCN|OCCOCCOCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XJN_NSD_holo_aligned_predicted_protein.pdb +7ZCC_OGA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZCC_OGA_holo_aligned_predicted_protein.pdb,O=C(O)CNC(=O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZCC_OGA_holo_aligned_predicted_protein.pdb +6TW5_9M2,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW5_9M2_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2n[nH]c(CN(C)C)c2c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Cl-]|[Cl-]|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6TW5_9M2_holo_aligned_predicted_protein.pdb +7VWF_K55,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VWF_K55_holo_aligned_predicted_protein.pdb,CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O|CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VWF_K55_holo_aligned_predicted_protein.pdb +7SZA_DUI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SZA_DUI_holo_aligned_predicted_protein.pdb,Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]|O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7SZA_DUI_holo_aligned_predicted_protein.pdb +7POM_7VZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7POM_7VZ_holo_aligned_predicted_protein.pdb,COC(=O)c1cc(S(N)(=O)=O)c(SC2CCCCC2)cc1Cl|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7POM_7VZ_holo_aligned_predicted_protein.pdb +7KQU_YOF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KQU_YOF_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O|OCCN(CCO)C(CO)(CO)CO|OO|OO|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KQU_YOF_holo_aligned_predicted_protein.pdb +7ZOC_T8E,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZOC_T8E_holo_aligned_predicted_protein.pdb,CC(=O)c1ccc(NC(=O)[C@H](C)S)cc1|[Ca+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZOC_T8E_holo_aligned_predicted_protein.pdb +7ELT_TYM,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ELT_TYM_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ELT_TYM_holo_aligned_predicted_protein.pdb +6YRV_PJ8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YRV_PJ8_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCCCC|CCCCCCCCCCCCCCCCCC(=O)O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C=O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YRV_PJ8_holo_aligned_predicted_protein.pdb +7CNS_PMV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNS_PMV_holo_aligned_predicted_protein.pdb,C[C@@](O)(CCOP(=O)(O)O)CC(=O)O|S1[Fe]234S[Fe]256S[Fe]135[SH]46,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CNS_PMV_holo_aligned_predicted_protein.pdb +6XG5_TOP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XG5_TOP_holo_aligned_predicted_protein.pdb,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1|OCC(O)CO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XG5_TOP_holo_aligned_predicted_protein.pdb +7USH_82V,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7USH_82V_holo_aligned_predicted_protein.pdb,O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7USH_82V_holo_aligned_predicted_protein.pdb +7OZ9_NGK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZ9_NGK_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@@H]1O|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OZ9_NGK_holo_aligned_predicted_protein.pdb +7TXK_LW8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TXK_LW8_holo_aligned_predicted_protein.pdb,C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O|C[N+](CO)(CO)CO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TXK_LW8_holo_aligned_predicted_protein.pdb +7ZHP_IQY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZHP_IQY_holo_aligned_predicted_protein.pdb,CCC(O)(C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3)CC|O=P([O-])([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZHP_IQY_holo_aligned_predicted_protein.pdb +8AQL_PLG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AQL_PLG_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AQL_PLG_holo_aligned_predicted_protein.pdb +7ZXV_45D,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZXV_45D_holo_aligned_predicted_protein.pdb,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O|NC(CO)CC1CSC2CCCCC12|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZXV_45D_holo_aligned_predicted_protein.pdb +8BTI_RFO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BTI_RFO_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|COCC(=O)n1ccc2c(Cl)cccc21|CS(C)=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8BTI_RFO_holo_aligned_predicted_protein.pdb +7FT9_4MB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FT9_4MB_holo_aligned_predicted_protein.pdb,CS(=O)(=O)Nc1ccc(C(=O)O)cc1|NC(CCC(=O)O)C(=O)O|NC(CCC(=O)O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7FT9_4MB_holo_aligned_predicted_protein.pdb +7ROU_66I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROU_66I_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROU_66I_holo_aligned_predicted_protein.pdb +6ZAE_ACV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZAE_ACV_holo_aligned_predicted_protein.pdb,CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O|O=S(=O)([O-])[O-]|[Fe+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZAE_ACV_holo_aligned_predicted_protein.pdb +6YSP_PAL,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YSP_PAL_holo_aligned_predicted_protein.pdb,NC(=O)OP(=O)(O)O|NC(=O)OP(=O)(O)O|O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YSP_PAL_holo_aligned_predicted_protein.pdb +8B8H_OJQ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8B8H_OJQ_holo_aligned_predicted_protein.pdb,Cc1ncc(COP(=O)(O)O)c(C[NH2+]c2conc2O)c1O|OCC(O)CO|OCCO|OCCO|OCCO|[Ca+2]|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8B8H_OJQ_holo_aligned_predicted_protein.pdb +7THI_PGA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7THI_PGA_holo_aligned_predicted_protein.pdb,O=C(O)COP(=O)(O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7THI_PGA_holo_aligned_predicted_protein.pdb +7OFF_VCB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFF_VCB_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc2c1-c1ccccc1C2=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OFF_VCB_holo_aligned_predicted_protein.pdb +7WY1_D0L,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WY1_D0L_holo_aligned_predicted_protein.pdb,C=Cc1ccccc1|C=Cc1ccccc1|CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O|CC[C@H]1C(C)C2CC3[C@H](C)[C@@H](CCC(O)O)C4CC5C(CCC(O)O)C(C)[C@H]6C[C@@H]7[C@@H](CC)C(C)[C@H]8CC1N2[Mo@OH7](O)(N34)(N56)N87|CC[C@H]1C(C)C2C[C@@H]3C(C)C(CCC(O)O)[C@@H]4CC5[C@@H](CCC(O)O)C(C)C6CC7[C@@H](CC)[C@H](C)[C@H]8CC1N2[Mo@OH23](O)(N65)(N78)N34|OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WY1_D0L_holo_aligned_predicted_protein.pdb +7ES1_UDP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ES1_UDP_holo_aligned_predicted_protein.pdb,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O)C3|O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ES1_UDP_holo_aligned_predicted_protein.pdb +6XCT_478,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XCT_478_holo_aligned_predicted_protein.pdb,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6XCT_478_holo_aligned_predicted_protein.pdb +7V3N_AKG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3N_AKG_holo_aligned_predicted_protein.pdb,C[C@@H](CCO)[C@@H]1NC(=O)[C@H](C[C@](C)(O)CO)NC1=O|O=C(O)CCC(=O)C(=O)O|OCC(O)CO|[Fe+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3N_AKG_holo_aligned_predicted_protein.pdb +7TM6_GPJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TM6_GPJ_holo_aligned_predicted_protein.pdb,O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1|O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1|O=C(O)C[NH2+]CP(=O)(O)O|OCCOCCOCCO|OCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TM6_GPJ_holo_aligned_predicted_protein.pdb +7ECR_SIN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ECR_SIN_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O|O=C(O)CCC(=O)O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|O[C@H]1[C@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ECR_SIN_holo_aligned_predicted_protein.pdb +7A9E_R4W,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9E_R4W_holo_aligned_predicted_protein.pdb,CCS(C)(=O)=O|OCC(O)CO|OCC(O)CO|OCCO|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9E_R4W_holo_aligned_predicted_protein.pdb +8DP2_UMA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DP2_UMA_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)O|CC(=O)[O-]|NC(CO)CCCCNC(O)O|O=C(O)CCC(=O)O|O=P([O-])([O-])[O-]|OCC(O)CO|OCC(O)CO|OCCOCCOCCOCCOCCOCCOCCOCCO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DP2_UMA_holo_aligned_predicted_protein.pdb +7ZF0_DHR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZF0_DHR_holo_aligned_predicted_protein.pdb,N#C[C@@H](O)c1ccc(O)cc1|O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZF0_DHR_holo_aligned_predicted_protein.pdb +7F51_BA7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F51_BA7_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H]2O)[C@@H](O)[C@H]1O|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F51_BA7_holo_aligned_predicted_protein.pdb +7XFA_D9J,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XFA_D9J_holo_aligned_predicted_protein.pdb,Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XFA_D9J_holo_aligned_predicted_protein.pdb +8DKO_TFB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DKO_TFB_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)[C@@H]1CCCO1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DKO_TFB_holo_aligned_predicted_protein.pdb +6T88_MWQ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6T88_MWQ_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|O=C(O)CCc1cnc[nH]1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6T88_MWQ_holo_aligned_predicted_protein.pdb +7BCP_GCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BCP_GCO_holo_aligned_predicted_protein.pdb,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BCP_GCO_holo_aligned_predicted_protein.pdb +7NF0_BYN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF0_BYN_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|Cc1cc2c3c(c1C)C(C)(C)C[C@@H](O)N3c1c(nc(O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O|O=[N+]([O-])[O-]|[K+]|[K+]|[K+]|[K+]|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NF0_BYN_holo_aligned_predicted_protein.pdb +7QE4_NGA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QE4_NGA_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O|[Cl-]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[HH]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QE4_NGA_holo_aligned_predicted_protein.pdb +7M3H_YPV,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M3H_YPV_holo_aligned_predicted_protein.pdb,CCCCc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7M3H_YPV_holo_aligned_predicted_protein.pdb +6Z2C_Q5E,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z2C_Q5E_holo_aligned_predicted_protein.pdb,O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z2C_Q5E_holo_aligned_predicted_protein.pdb +8A2D_KXY,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A2D_KXY_holo_aligned_predicted_protein.pdb,Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn([C@@H](C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8A2D_KXY_holo_aligned_predicted_protein.pdb +7NGW_UAW,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NGW_UAW_holo_aligned_predicted_protein.pdb,CC1CCN(C(=O)Nc2ccc(O)cc2)CC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NGW_UAW_holo_aligned_predicted_protein.pdb +7KZ9_XN7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KZ9_XN7_holo_aligned_predicted_protein.pdb,O=C(CNCCO)NCCO|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KZ9_XN7_holo_aligned_predicted_protein.pdb +7UAS_MBU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAS_MBU_holo_aligned_predicted_protein.pdb,CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAS_MBU_holo_aligned_predicted_protein.pdb +7YZU_DO7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7YZU_DO7_holo_aligned_predicted_protein.pdb,CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7YZU_DO7_holo_aligned_predicted_protein.pdb +7VKZ_NOJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VKZ_NOJ_holo_aligned_predicted_protein.pdb,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VKZ_NOJ_holo_aligned_predicted_protein.pdb +7ROR_69X,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROR_69X_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O|O=C([O-])CC(=O)[O-]|O=C([O-])CC(=O)[O-]|O=C([O-])CC(=O)[O-]|O=C([O-])CC(=O)[O-]|[Cl-]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ROR_69X_holo_aligned_predicted_protein.pdb +8AY3_OE3,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AY3_OE3_holo_aligned_predicted_protein.pdb,CCn1c(=O)cc(C)c2cc(CNS(=O)(=O)c3ccccc3)ccc21|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Mn+2]|[Mn+2]|[Mn+2]|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AY3_OE3_holo_aligned_predicted_protein.pdb +7C8Q_DSG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C8Q_DSG_holo_aligned_predicted_protein.pdb,NC(=O)C[C@@H](N)C(=O)O|O=CO|O=CO|O=CO|O=CO|O=CO|[HH]|[HH]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7C8Q_DSG_holo_aligned_predicted_protein.pdb +7XRL_FWK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XRL_FWK_holo_aligned_predicted_protein.pdb,CC1CC2C(CC1C)N1CN2[C@H]2O[C@H](CO)[C@@H](O[PH](O)(O)O[C@H](C)CNC(O)CC[C@@]3(C)C4C(C)[C@@H]5[C@@H](CCC(N)O)C(C)(C)[C@H]6C[C@@H]7[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@@H]8C(C)[C@@H]9[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@]%10(C)[C@@H]([C@@H]3CC(N)O)N4[Co@OH20+2]1(N78)(N56)N9%10)[C@H]2O|CC1CC2C(CC1C)N1CN2[C@H]2O[C@H](CO)[C@@H](O[PH](O)(O)O[C@H](C)CNC(O)CC[C@@]3(C)[C@@H]4C(C)[C@@H]5[C@@H](CCC(N)O)C(C)(C)[C@H]6C[C@@H]7[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@@H]8C(C)[C@@H]9[C@@H](CCC(N)O)[C@](C)(CC(N)O)[C@]%10(C)[C@@H]([C@@H]3CC(N)O)N4[Co@OH20+2]1(N78)(N56)N9%10)[C@H]2O|CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|C[C@H](O)CO|C[C@H](O)CO|[Ca+2]|[Ca+2]|[K+]|[K+]|[NH4+]|[NH4+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XRL_FWK_holo_aligned_predicted_protein.pdb +7CD9_FVR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CD9_FVR_holo_aligned_predicted_protein.pdb,CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OCc3ccccc3)cc2)C1|O=C(O)CC(O)(CC(=O)O)C(=O)O|O=C(O)CC(O)(CC(=O)O)C(=O)O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7CD9_FVR_holo_aligned_predicted_protein.pdb +7T3E_SLB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T3E_SLB_holo_aligned_predicted_protein.pdb,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T3E_SLB_holo_aligned_predicted_protein.pdb +6YJA_2BA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YJA_2BA_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(O)O[C@H]2[C@H]1O|OCC(O)CO|[Ca+2]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YJA_2BA_holo_aligned_predicted_protein.pdb +7LT0_ONJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LT0_ONJ_holo_aligned_predicted_protein.pdb,Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1C,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LT0_ONJ_holo_aligned_predicted_protein.pdb +7D6O_MTE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D6O_MTE_holo_aligned_predicted_protein.pdb,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C|Nc1nc2c(c(=O)[nH]1)N[C@H]1C(S)=C(S)[C@@H](COP(=O)(O)O)O[C@H]1N2|O=C([O-])[O-]|O=C([O-])[O-]|O=[Mo](=O)S|O=[Mo](=O)S|O=c1nc2[nH][nH]cc-2c(=O)[nH]1|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|S1[Fe]2S[Fe]12|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7D6O_MTE_holo_aligned_predicted_protein.pdb +7UJ4_OQ4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ4_OQ4_holo_aligned_predicted_protein.pdb,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CC[C@H](NS(=O)(=O)CC)CC3)CC2)C1)C(C)C|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJ4_OQ4_holo_aligned_predicted_protein.pdb +7OSO_0V1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OSO_0V1_holo_aligned_predicted_protein.pdb,OCC[C@H](O)CO|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OSO_0V1_holo_aligned_predicted_protein.pdb +7AFX_R9K,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AFX_R9K_holo_aligned_predicted_protein.pdb,Cc1cccc2c(-c3ccccc3Cl)c(C(=O)O)[nH]c12|N|N|O=CO|O=CO|O=CO|O=CO|O=CO|O=CO|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7AFX_R9K_holo_aligned_predicted_protein.pdb +7T1D_E7K,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T1D_E7K_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7T1D_E7K_holo_aligned_predicted_protein.pdb +7R9N_F97,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R9N_F97_holo_aligned_predicted_protein.pdb,CC(C)n1ncc2cnc(Nc3cc([C@@H]4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R9N_F97_holo_aligned_predicted_protein.pdb +7MGT_ZD4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGT_ZD4_holo_aligned_predicted_protein.pdb,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCCO|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MGT_ZD4_holo_aligned_predicted_protein.pdb +7MYU_ZR7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MYU_ZR7_holo_aligned_predicted_protein.pdb,COc1cnc(C(=O)Nc2ccc(F)c([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(N)=N4)c2)cn1|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7MYU_ZR7_holo_aligned_predicted_protein.pdb +7RH3_59O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RH3_59O_holo_aligned_predicted_protein.pdb,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RH3_59O_holo_aligned_predicted_protein.pdb +7OMX_CNA,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OMX_CNA_holo_aligned_predicted_protein.pdb,N#C[S-]|NC(=O)c1ccc[n+]([C@@H]2C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7OMX_CNA_holo_aligned_predicted_protein.pdb +7NXO_UU8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NXO_UU8_holo_aligned_predicted_protein.pdb,CC1NC[C@H](CO[PH](O)(O)O)C(C)C1O|CC1NC[C@H](CO[PH](O)(O)O)C(C)C1O|Cc1ccccc1Oc1cc(-n2c(=O)cc(S(=O)(=O)c3ccccc3)[nH]c2=O)c(F)cc1C#N|OCC(O)CO|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NXO_UU8_holo_aligned_predicted_protein.pdb +8DHG_T78,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DHG_T78_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3Cl)cc2F)c1=O|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|O=C(O)c1cc(=O)[nH]c(=O)[nH]1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8DHG_T78_holo_aligned_predicted_protein.pdb +7NPL_UKZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NPL_UKZ_holo_aligned_predicted_protein.pdb,CCC[C@@H](NC(=O)c1cccc2c1CC(=O)N2)[C@@H](O)c1cccc(Cl)c1C|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NPL_UKZ_holo_aligned_predicted_protein.pdb +7PRM_81I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRM_81I_holo_aligned_predicted_protein.pdb,O=C(c1ccco1)N1CCN([C@@H]2CC(=O)N(c3ccc(-c4ccc(F)cc4)cc3)C2)CC1|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PRM_81I_holo_aligned_predicted_protein.pdb +7WDT_NGS,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WDT_NGS_holo_aligned_predicted_protein.pdb,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H]1O|CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WDT_NGS_holo_aligned_predicted_protein.pdb +7UAW_MF6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAW_MF6_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](O[C@@H]1[C@@H]2O)[C@H](O)[C@@H]3O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UAW_MF6_holo_aligned_predicted_protein.pdb +7W05_GMP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W05_GMP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7W05_GMP_holo_aligned_predicted_protein.pdb +7UJF_R3V,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJF_R3V_holo_aligned_predicted_protein.pdb,C[C@H]1CCN(CCOc2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)C1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UJF_R3V_holo_aligned_predicted_protein.pdb +8D39_QDB,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D39_QDB_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|O=C(O)c1ccc(C(=O)c2ccccc2)cc1|[Cl-]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D39_QDB_holo_aligned_predicted_protein.pdb +7F5D_EUO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F5D_EUO_holo_aligned_predicted_protein.pdb,CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7F5D_EUO_holo_aligned_predicted_protein.pdb +7BMI_U4B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BMI_U4B_holo_aligned_predicted_protein.pdb,O=C(O)c1ccnc(C(=O)O)c1F|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BMI_U4B_holo_aligned_predicted_protein.pdb +7KB1_WBJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KB1_WBJ_holo_aligned_predicted_protein.pdb,C=C/C(=N\Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O|COCCOCCO|Cc1ncc(COP(=O)(O)O)c(C=O)c1O|[Mg+2]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KB1_WBJ_holo_aligned_predicted_protein.pdb +7Q5I_I0F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q5I_I0F_holo_aligned_predicted_protein.pdb,CC1NCC(CO[PH](O)(O)O)C(CNCCCCC(N)CO)C1O|CN(C)c1ccc(/C=C(\C#N)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1|O=C([O-])[O-]|O=C([O-])[O-]|O=C([O-])[O-]|OCCS,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q5I_I0F_holo_aligned_predicted_protein.pdb +7R7R_AWJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R7R_AWJ_holo_aligned_predicted_protein.pdb,Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R7R_AWJ_holo_aligned_predicted_protein.pdb +7L00_XCJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L00_XCJ_holo_aligned_predicted_protein.pdb,CS(=O)(=O)c1ccc2nc(NC(=O)Cc3csc(-n4cccc4)n3)sc2c1|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C|OCC(O)CO|OCC(O)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L00_XCJ_holo_aligned_predicted_protein.pdb +7BJJ_TVW,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BJJ_TVW_holo_aligned_predicted_protein.pdb,Nc1ncnc2n[nH]cc12|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BJJ_TVW_holo_aligned_predicted_protein.pdb +7UQ3_O2U,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UQ3_O2U_holo_aligned_predicted_protein.pdb,O=C(O)C[C@@H]1CC(=O)N(O)C1=O|OCC(O)CO|OCC(O)CO|[Mn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UQ3_O2U_holo_aligned_predicted_protein.pdb +7XQZ_FPF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XQZ_FPF_holo_aligned_predicted_protein.pdb,CC(C)=CCC/C(C)=C/CC/C(C)=C(\F)CO[P@@](=O)(O)OP(=O)(O)O|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XQZ_FPF_holo_aligned_predicted_protein.pdb +7B2C_TP7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B2C_TP7_holo_aligned_predicted_protein.pdb,CC(CCC(N)CO)NC(N)[NH3+]|CC(CCC(N)CO)NC(N)[NH3+]|CC(N)(CO)CCC(N)O|CC(N)(CO)CCC(N)O|CCC(C)(C)C(N)CO|CCC(C)(C)C(N)CO|CCOC[C@H](C)OC[C@H](C)O|CN1CNC(CC(N)CO)C1|CN1CNC(CC(N)CO)C1|CN1CNCC1CC(N)CO|CN1CNCC1CC(N)CO|CSCC(N)CO|CSCC(N)CO|C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O|C[C@H](O)CO[C@@H](C)CO[C@H](C)CO|C[C@H]1C[C@]2(C)C3=N4->[Ni@SP2]56<-N7=C(C[C@@H]4[C@H]2CC(=O)O)[C@@](C)(CC(N)=O)[C@H](CCC(=O)O)[C@@H]7C[C@]24NC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C(=N->54)C=C2[C@@H](CC(=O)O)[C@H](CCC(=O)O)C(=C3C1=O)N26|C[C@H]1C[C@]2(C)C3=N4->[Ni@SP2]56<-N7=C(C[C@@H]4[C@H]2CC(=O)O)[C@@](C)(CC(N)=O)[C@H](CCC(=O)O)[C@@H]7C[C@]24NC(=O)C[C@@]2(C)[C@H](CCC(=O)O)C(=N->54)C=C2[C@@H](CC(=O)O)[C@H](CCC(=O)O)C(=C3C1=O)N26|NCCS|NCCS|O=S(=O)(O)CCS|O=S(=O)(O)CCS|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[Cl-]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[K+]|[Mg+2]|[NH3+]C(CO)(CO)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe]|[Xe],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7B2C_TP7_holo_aligned_predicted_protein.pdb +7JMV_4NC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JMV_4NC_holo_aligned_predicted_protein.pdb,O=[N+]([O-])c1ccc(O)c(O)c1|[Ca+2]|[Ca+2]|[K+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JMV_4NC_holo_aligned_predicted_protein.pdb +7BNH_BEZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BNH_BEZ_holo_aligned_predicted_protein.pdb,O=C(O)c1ccccc1|O=S(=O)([O-])CC[NH+]1CCOCC1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7BNH_BEZ_holo_aligned_predicted_protein.pdb +8FO5_Y4U,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FO5_Y4U_holo_aligned_predicted_protein.pdb,CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8FO5_Y4U_holo_aligned_predicted_protein.pdb +7ZU2_DHT,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZU2_DHT_holo_aligned_predicted_protein.pdb,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12|c1c[nH+]c[nH]1|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZU2_DHT_holo_aligned_predicted_protein.pdb +7A9H_TPP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9H_TPP_holo_aligned_predicted_protein.pdb,C=O|Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7A9H_TPP_holo_aligned_predicted_protein.pdb +7DUA_HJ0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DUA_HJ0_holo_aligned_predicted_protein.pdb,Cc1cc(NC(=O)c2cn(C3(C)CC3)c3ncnc(N)c23)n[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7DUA_HJ0_holo_aligned_predicted_protein.pdb +7P5T_5YG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P5T_5YG_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)[C@@H](C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N34)(N87)N56|COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1|[Br-]|[Br-]|[Br-]|[K+]|[K+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7P5T_5YG_holo_aligned_predicted_protein.pdb +7RNI_60I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RNI_60I_holo_aligned_predicted_protein.pdb,CC(C)=CCOP(=O)(O)OP(=O)(O)O|CC=O|CC=O|Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1|[HH]|[Mg+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RNI_60I_holo_aligned_predicted_protein.pdb +7WCF_ACP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WCF_ACP_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WCF_ACP_holo_aligned_predicted_protein.pdb +6M73_FNR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M73_FNR_holo_aligned_predicted_protein.pdb,CC(=O)C(=O)O|C[C@@H](O)C(=O)O|Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2|OCCO|OCCO|OCCO|OCCOCCOCCO|[NH3+]C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6M73_FNR_holo_aligned_predicted_protein.pdb +6ZK5_IMH,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZK5_IMH_holo_aligned_predicted_protein.pdb,OCCO|OCCO|OCCOCCOCCO|OC[C@H]1N[C@@H](c2c[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O|[Ca+2]|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZK5_IMH_holo_aligned_predicted_protein.pdb +8G6P_API,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G6P_API_holo_aligned_predicted_protein.pdb,NC(CO)CCCCNC(O)O|N[C@H](CCC[C@H](N)C(=O)O)C(=O)O|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8G6P_API_holo_aligned_predicted_protein.pdb +7VC5_9SF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VC5_9SF_holo_aligned_predicted_protein.pdb,Cc1cc(N2CC[C@@](C#N)(C3(C)CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cnn(C)c3)c2)n1|O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|[Cl-]|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VC5_9SF_holo_aligned_predicted_protein.pdb +7ZZW_KKW,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZZW_KKW_holo_aligned_predicted_protein.pdb,O=C([C@H]1C[C@@H](c2cccc(Cl)c2)CN1)N1CCN(c2nccc3ccsc23)CC1|O=S(=O)([O-])CC[NH2+]C1CCCCC1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCO|[Ca+2]|[Ca+2]|[Ca+2]|[Na+]|[Na+]|[Na+]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ZZW_KKW_holo_aligned_predicted_protein.pdb +7R6J_2I7,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R6J_2I7_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|Cc1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(-c2ncccn2)c1|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCCN(CCO)C(CO)(CO)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7R6J_2I7_holo_aligned_predicted_protein.pdb +7NR8_UOE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NR8_UOE_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|C[C@H](C(=O)N[C@H](CO)c1cccc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCCO|[HH],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NR8_UOE_holo_aligned_predicted_protein.pdb +8HO0_3ZI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HO0_3ZI_holo_aligned_predicted_protein.pdb,CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5[C@@H](CCC(O)O)C(C)C6CC7C(CC)[C@H](C)C8CC1N2[Fe@SP3](N34)(N78)N65|O=C1N[C@@H](Cc2c[nH]c3c(F)cccc23)C(=O)N2CCC[C@@H]12|[Ca+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8HO0_3ZI_holo_aligned_predicted_protein.pdb +7XBV_APC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XBV_APC_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)C[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O|O=P([O-])([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XBV_APC_holo_aligned_predicted_protein.pdb +7UXS_OJC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UXS_OJC_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](O[C@H]2[C@H]1O)[C@H](O)[C@@H]3O|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7UXS_OJC_holo_aligned_predicted_protein.pdb +7WPW_F15,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WPW_F15_holo_aligned_predicted_protein.pdb,CCCCCCCCCCCCCCC(=O)O|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WPW_F15_holo_aligned_predicted_protein.pdb +8CSD_C5P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CSD_C5P_holo_aligned_predicted_protein.pdb,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1|OC[C@@H](O)[C@H]1O[C@@H](C(O)O)C[C@@H](O)[C@H]1O|OC[C@@H](O)[C@H]1O[C@@H](C(O)O)C[C@@H](O)[C@H]1O|[Cl-]|[Cl-]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8CSD_C5P_holo_aligned_predicted_protein.pdb +8AEM_LVF,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AEM_LVF_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|N#CCc1c[nH]c2ccc(Cl)cc12|Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AEM_LVF_holo_aligned_predicted_protein.pdb +7Q25_8J9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q25_8J9_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|OCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCO|OCCOCCOCCOCCOCCO|OCCOCCOCCOCCOCCOCCOCCO|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Cl-]|[Cl-]|[HH]|[HH]|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q25_8J9_holo_aligned_predicted_protein.pdb +6ZPB_3D1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZPB_3D1_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1|[Co+2]|[Co+2]|[Co+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6ZPB_3D1_holo_aligned_predicted_protein.pdb +7TSF_H4B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TSF_H4B_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7C(CC)C(C)C8CC1N2[Fe@SP3](N87)(N34)N65|CCC1C(C)C2CC3C(C)C(CCC(O)O)C4CC5C(CCC(O)O)C(C)C6CC7[C@@H](CC)C(C)C8CC1N2[Fe@SP1](N34)(N65)N87|C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1|Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1|Cc1cc(N)nc(C#CCN2CCC(F)(F)CC2)c1|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7TSF_H4B_holo_aligned_predicted_protein.pdb +7LJN_GTP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LJN_GTP_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7LJN_GTP_holo_aligned_predicted_protein.pdb +7E4L_MDN,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7E4L_MDN_holo_aligned_predicted_protein.pdb,O=P(O)(O)CP(=O)(O)O|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7E4L_MDN_holo_aligned_predicted_protein.pdb +7N7B_T3F,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7B_T3F_holo_aligned_predicted_protein.pdb,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](C)[C@H](O)[C@H](N)[C@H]3O)O2)c(=O)[nH]c1=O|Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O|Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O|O=S(=O)([O-])CC[NH+]1CCOCC1|OCCO|OCCO|OCCO|OCCO|OCCO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7N7B_T3F_holo_aligned_predicted_protein.pdb +7JHQ_VAJ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JHQ_VAJ_holo_aligned_predicted_protein.pdb,NC(CO)CCCCNC(O)O|NC(CO)CCCCNC(O)O|NC(CO)CCCCNC(O)O|NC(CO)CCCCNC(O)O|O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Cl-]|[Cl-]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JHQ_VAJ_holo_aligned_predicted_protein.pdb +7WKL_CAQ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WKL_CAQ_holo_aligned_predicted_protein.pdb,O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|Oc1ccccc1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WKL_CAQ_holo_aligned_predicted_protein.pdb +8AP0_PRP,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AP0_PRP_holo_aligned_predicted_protein.pdb,Nc1c(C(=O)O)n[nH]c1C(=O)O|O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O|OCC(O)CO|OCC(O)CO|[K+]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8AP0_PRP_holo_aligned_predicted_protein.pdb +7V3S_5I9,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3S_5I9_holo_aligned_predicted_protein.pdb,O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3Oc3ccccc3N4)c(F)c2)CC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7V3S_5I9_holo_aligned_predicted_protein.pdb +7XPO_UPG,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XPO_UPG_holo_aligned_predicted_protein.pdb,C=O|N|NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1|NC1NCNC2C1NCN2[C@@H]1O[C@H](CO[PH](O)(O)O[PH]([O-])(O)OC[C@H]2O[C@@H]([NH3+])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O|O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7XPO_UPG_holo_aligned_predicted_protein.pdb +7KC5_BJZ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KC5_BJZ_holo_aligned_predicted_protein.pdb,CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7KC5_BJZ_holo_aligned_predicted_protein.pdb +7NSW_HC4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NSW_HC4_holo_aligned_predicted_protein.pdb,O=C(O)/C=C/c1ccc(O)cc1|OCCO|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NSW_HC4_holo_aligned_predicted_protein.pdb +7RWS_4UR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RWS_4UR_holo_aligned_predicted_protein.pdb,Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RWS_4UR_holo_aligned_predicted_protein.pdb +7VBU_6I4,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VBU_6I4_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(=O)[O-]|CC(=O)[O-]|CS(C)=O|CS(C)=O|Cc1ccc2c(n1)[nH]c1c(C3CC3)cccc12|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VBU_6I4_holo_aligned_predicted_protein.pdb +7QTA_URI,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QTA_URI_holo_aligned_predicted_protein.pdb,CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|C[C@H](O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|O=P([O-])([O-])[O-]|O=P([O-])([O-])[O-]|O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1|OCCN(CCO)C(CO)(CO)CO|OCCN(CCO)C(CO)(CO)CO|[Na+]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QTA_URI_holo_aligned_predicted_protein.pdb +7WQQ_5Z6,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WQQ_5Z6_holo_aligned_predicted_protein.pdb,CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WQQ_5Z6_holo_aligned_predicted_protein.pdb +8D5D_5DK,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D5D_5DK_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1ncc(COP(=O)(O)O)c(/C=N/[C@H](CCCNC(=N)N)C(=O)O)c1O|OCC(O)CO|OCC(O)CO|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8D5D_5DK_holo_aligned_predicted_protein.pdb +7Q27_8KC,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q27_8KC_holo_aligned_predicted_protein.pdb,CC(=O)[O-]|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O|CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O|C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O|OB(O)O|OB(O)O|OB(O)O|OB(O)O|OB(O)O|OCCO|OCCO|OCCO|OCCOCCOCCOCCOCCO|OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O|[Cl-]|[Cl-]|[Zn+2]|c1c[nH+]c[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7Q27_8KC_holo_aligned_predicted_protein.pdb +7ED2_A3P,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ED2_A3P_holo_aligned_predicted_protein.pdb,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7ED2_A3P_holo_aligned_predicted_protein.pdb +6YT6_PKE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YT6_PKE_holo_aligned_predicted_protein.pdb,CN(c1ncccc1CNc1ccnc(Nc2ccc3c(c2)CC(=O)N3)n1)S(C)(=O)=O|O=S(=O)([O-])[O-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6YT6_PKE_holo_aligned_predicted_protein.pdb +7JG0_GAR,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JG0_GAR_holo_aligned_predicted_protein.pdb,NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O|Nc1nc2sc(CCCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7JG0_GAR_holo_aligned_predicted_protein.pdb +8EYE_X4I,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EYE_X4I_holo_aligned_predicted_protein.pdb,CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|O=C(CNc1cc(F)cc(F)c1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Mg+2]|[Mg+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8EYE_X4I_holo_aligned_predicted_protein.pdb +7O1T_5X8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O1T_5X8_holo_aligned_predicted_protein.pdb,CC(=O)C(=O)O|C[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C|Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O|[C-]#N|[Fe+2]|[I-]|[SH]12[Fe]3456[SH]7[Fe]1389[SH]1[Fe]2483[SH]5[Fe]71693,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7O1T_5X8_holo_aligned_predicted_protein.pdb +6Z4N_Q7B,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z4N_Q7B_holo_aligned_predicted_protein.pdb,CC1C(O)[C@@H](C)NC[C@H]1CO[PH](O)(O)O|CC1[C@H](CO[PH](O)(O)O)CN[C@@H](C)[C@@H]1O|CS(C)=O|CS(C)=O|CS(C)=O|CS(C)=O|Cc1ccc(C[C@@]2(C(=O)O)C[C@H]2c2ccccc2)cc1|OCC(O)CO|OCC(O)CO|[Co+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/6Z4N_Q7B_holo_aligned_predicted_protein.pdb +7WL4_JFU,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb,CCN1C(=O)c2cc(N3CCN(C)CC3)nc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7WL4_JFU_holo_aligned_predicted_protein.pdb +8SLG_G5A,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Mg+2]|[Mg+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/8SLG_G5A_holo_aligned_predicted_protein.pdb +7L7C_XQ1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb,COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1|[Cu+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7L7C_XQ1_holo_aligned_predicted_protein.pdb +7NLV_UJE,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7NLV_UJE_holo_aligned_predicted_protein.pdb +7VYJ_CA0,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb,NC(=O)OP(=O)(O)O|NC(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|O=S(=O)([O-])[O-]|OCC(O)CO|OCC(O)CO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Fe+3]|[Fe+3],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7VYJ_CA0_holo_aligned_predicted_protein.pdb +7PUV_84Z,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb,COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCO|OCCOCCO|[Zn+2]|[Zn+2]|[Zn+2]|[Zn+2],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7PUV_84Z_holo_aligned_predicted_protein.pdb +7RSV_7IQ,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb,C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O|OCC(O)CO|OCC(O)CO|OCC(O)CO|[Na+]|[Na+]|[Na+]|[Na+]|[Na+],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7RSV_7IQ_holo_aligned_predicted_protein.pdb +7QGP_DJ8,/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb,Cc1cc(Cl)ccc1CNC(=O)Nc1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1|OCCO|[Cl-],/cluster/pixstor/chengji-lab/acmwhb/Repositories/Lab_Repositories/PoseBench/data/posebusters_benchmark_set/posebusters_benchmark_holo_aligned_predicted_structures/7QGP_DJ8_holo_aligned_predicted_protein.pdb diff --git a/scripts/evaluate_baseline_protein_conformation_changes.py b/scripts/evaluate_baseline_protein_conformation_changes.py index 57904b4b..153218f1 100644 --- a/scripts/evaluate_baseline_protein_conformation_changes.py +++ b/scripts/evaluate_baseline_protein_conformation_changes.py @@ -36,6 +36,8 @@ def main(cfg: DictConfig): desc="Evaluating protein conformation changes", ): pdb_id = os.path.basename(item).split("_holo_aligned")[0] + reference_protein_suffix = "_processed" if cfg.dataset == "dockgen" else "" + reference_ligand_file_ext = ".pdb" if cfg.dataset == "dockgen" else ".sdf" # Parse filepaths input_protein_structure_filepath = os.path.join( @@ -43,10 +45,10 @@ def main(cfg: DictConfig): f"{pdb_id}_holo_aligned_predicted_protein.pdb", ) reference_protein_structure_filepath = os.path.join( - cfg.reference_structure_dir, pdb_id, f"{pdb_id}_protein.pdb" + cfg.reference_structure_dir, pdb_id, f"{pdb_id}_protein{reference_protein_suffix}.pdb" ) reference_ligand_structure_filepath = os.path.join( - cfg.reference_structure_dir, pdb_id, f"{pdb_id}_ligand.sdf" + cfg.reference_structure_dir, pdb_id, f"{pdb_id}_ligand{reference_ligand_file_ext}" ) if cfg.method == "dynamicbind":