[
  {
    "molid": "mol2566",
    "smiles": "Cc1cnc2c(O)cccc2c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(O)cccc2c1C",
        "std_free_energy": -5.165857315063477,
        "relative_population": 0.8695465319597776
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c[nH+]c2c([O-])cccc2c1C",
        "std_free_energy": -3.268902063369751,
        "relative_population": 0.1304534680402224
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(O)cccc2c1C",
        "std_free_energy": -4.065975666046143,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc2c([O-])cccc2c1C",
        "std_free_energy": 2.993089199066162,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]