[
  {
    "molid": "mol4821",
    "smiles": "Cc1ncc2ncc(O)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2ncc(O)nc2n1",
        "std_free_energy": -5.341869354248047,
        "relative_population": 0.9751553707474871
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc2ncc(O)nc2[nH+]1",
        "std_free_energy": 1.2371766567230225,
        "relative_population": 0.43220979455850267
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2nc(O)cnc2c[nH+]1",
        "std_free_energy": 1.3080182075500488,
        "relative_population": 0.4026507476592684
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc2ncc(O)[nH+]c2n1",
        "std_free_energy": 3.119166135787964,
        "relative_population": 0.06581986068114418
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1ncc2[nH+]cc(O)nc2n1",
        "std_free_energy": 2.7110724449157715,
        "relative_population": 0.09898965183189082
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc2ncc([O-])nc2n1",
        "std_free_energy": -3.592437267303467,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]