[
  {
    "molid": "mol16047",
    "smiles": "Nc1nc(O)c[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(O)c[nH]1",
        "std_free_energy": -6.840331077575684,
        "relative_population": 0.9999948008133286
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH]cc(O)[nH+]1",
        "std_free_energy": -1.5900156497955322,
        "relative_population": 0.3968303863092652
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)c[nH]1",
        "std_free_energy": -2.0087051391601562,
        "relative_population": 0.6031696136907349
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]