[
  {
    "molid": "mol18568",
    "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",
        "std_free_energy": -4.31109619140625,
        "relative_population": 0.985424269713693
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=[NH+]/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",
        "std_free_energy": 6.680415153503418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]