[
  {
    "molid": "mol4026",
    "smiles": "COc1ccc(OC)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(OC)nn1",
        "std_free_energy": -7.622156143188477,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(OC)[nH+]n1",
        "std_free_energy": 4.0889482498168945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.61000001430511,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]