[
  {
    "molid": "mol4515",
    "smiles": "Oc1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1nc2ccccc2[nH]1",
        "std_free_energy": -8.386114120483398,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": 10.824056625366211,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nc2ccccc2[nH]1",
        "std_free_energy": 5.290665149688721,
        "relative_population": 0.47458207129593444
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Oc1nc2ccccc2[n-]1",
        "std_free_energy": 5.188905715942383,
        "relative_population": 0.5254179287040656
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]