[
  {
    "molid": "mol9720",
    "smiles": "Nc1cc(O)cc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(O)cc(O)c1",
        "std_free_energy": -6.335475921630859,
        "relative_population": 0.9998780149254757
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(O)cc(O)c1",
        "std_free_energy": -1.2961974143981934,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([O-])cc(O)c1",
        "std_free_energy": 0.4667612910270691,
        "relative_population": 0.9998551578279099
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cc([O-])cc([O-])c1",
        "std_free_energy": 11.520946502685547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]