[
  {
    "molid": "mol20841",
    "smiles": "COc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl",
        "std_free_energy": -4.923101425170898,
        "relative_population": 0.9993723320440875
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(Cl)c([NH2+]c2ccccc2CC(=O)O)c1Cl",
        "std_free_energy": 9.976028442382812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]