[
  {
    "molid": "mol5188",
    "smiles": "Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12",
        "std_free_energy": -5.055700302124023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]ccc2c1[nH]c1cc(=[OH+])ccc12",
        "std_free_energy": -3.1574161052703857,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1[n-]ccc2c1[nH]c1cc(=O)ccc12",
        "std_free_energy": 3.7458322048187256,
        "relative_population": 0.9469703447036512
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1[nH]ccc2c1[n-]c1cc(=O)ccc12",
        "std_free_energy": 6.628248691558838,
        "relative_population": 0.053029655296348906
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]