[
  {
    "molid": "mol1396",
    "smiles": "CCCc1ccc(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCc1ccc(O)c2ncccc12",
        "std_free_energy": -5.6233978271484375,
        "relative_population": 0.9866750654472279
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -2.7133116722106934,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCc1ccc([O-])c2ncccc12",
        "std_free_energy": 2.168330192565918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 9.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]