[
  {
    "molid": "mol19470",
    "smiles": "COC(=O)Cc1ccc(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)Cc1ccc(O)c2ncccc12",
        "std_free_energy": -5.85406494140625,
        "relative_population": 0.9956690966294512
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)Cc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -1.3447397947311401,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)Cc1ccc([O-])c2ncccc12",
        "std_free_energy": -0.39729535579681396,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]