[
  {
    "molid": "mol8460",
    "smiles": "Cc1ccc(N)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc([NH3+])c(C(=O)[O-])c1",
        "std_free_energy": -4.253663539886475,
        "relative_population": 0.29348031113667095
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(N)c(C(=O)O)c1",
        "std_free_energy": -5.132204055786133,
        "relative_population": 0.7065196888633292
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH3+])c(C(=O)O)c1",
        "std_free_energy": 3.6621792316436768,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(N)c(C(=O)[O-])c1",
        "std_free_energy": -8.811105728149414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]