[
  {
    "molid": "mol12431",
    "smiles": "Cn1cc(O)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(O)nc1N",
        "std_free_energy": -6.685937404632568,
        "relative_population": 0.9999942093204889
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(O)nc1[NH3+]",
        "std_free_energy": -2.1375503540039062,
        "relative_population": 0.631430912684271
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(O)[nH+]c1N",
        "std_free_energy": -1.5991899967193604,
        "relative_population": 0.36856908731572896
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cc([O-])nc1N",
        "std_free_energy": 8.920913696289062,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]