[
  {
    "molid": "mol20838",
    "smiles": "COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1",
        "std_free_energy": -5.000445365905762,
        "relative_population": 0.9985002256671366
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(Cl)c([NH2+]c2ccccc2CC(=O)O)c(Cl)c1",
        "std_free_energy": 9.676738739013672,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]