[
  {
    "molid": "mol1746",
    "smiles": "Nc1ccc(CC(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(CC(=O)O)cc1",
        "std_free_energy": -4.086189270019531,
        "relative_population": 0.21650987118684628
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(CC(=O)[O-])cc1",
        "std_free_energy": -5.372311592102051,
        "relative_population": 0.7834901288131537
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(CC(=O)O)cc1",
        "std_free_energy": 1.4211112260818481,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(CC(=O)[O-])cc1",
        "std_free_energy": -8.705846786499023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]