[
  {
    "molid": "mol1355",
    "smiles": "COc1nc(C)cc(O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1nc(C)cc(O)n1",
        "std_free_energy": -6.847255706787109,
        "relative_population": 0.998217330686131
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc(O)cc(C)[nH+]1",
        "std_free_energy": 5.354145526885986,
        "relative_population": 0.5803205766535752
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc(C)cc(O)[nH+]1",
        "std_free_energy": 5.678235054016113,
        "relative_population": 0.4196794233464247
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1nc(C)cc([O-])n1",
        "std_free_energy": -3.1882009506225586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]