[
  {
    "molid": "mol4744",
    "smiles": "Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C",
        "std_free_energy": -5.0489888191223145,
        "relative_population": 0.9999960810829871
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C",
        "std_free_energy": 5.5321550369262695,
        "relative_population": 0.1341238808531231
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)[nH+]c(O)nc-2n(Cc2ccccc2)c1C",
        "std_free_energy": 5.2517900466918945,
        "relative_population": 0.17752808949863721
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(=O)nc(O)[nH+]c-2n(Cc2ccccc2)c1C",
        "std_free_energy": 3.8966243267059326,
        "relative_population": 0.6883480296482397
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)nc([O-])nc-2n(Cc2ccccc2)c1C",
        "std_free_energy": -5.0777907371521,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]