[
  {
    "molid": "mol17182",
    "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CN(C)C)[C@H](O)[C@H](C)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1",
        "std_free_energy": -2.9217231273651123,
        "relative_population": 0.27677183609094896
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1",
        "std_free_energy": -2.851456880569458,
        "relative_population": 0.2579916508998806
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CN(C)C)[C@H](O)[C@H](C)O1",
        "std_free_energy": -3.441075563430786,
        "relative_population": 0.4652365130091703
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1",
        "std_free_energy": -3.602691650390625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]