[
  {
    "molid": "mol8471",
    "smiles": "Cc1cc(N)ccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([NH3+])ccc1C(=O)[O-]",
        "std_free_energy": -3.6334378719329834,
        "relative_population": 0.2178425757681997
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(N)ccc1C(=O)O",
        "std_free_energy": -4.911721229553223,
        "relative_population": 0.7821574242318003
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])ccc1C(=O)O",
        "std_free_energy": 3.569258689880371,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(N)ccc1C(=O)[O-]",
        "std_free_energy": -8.953920364379883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.813,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.497,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]