[
  {
    "molid": "mol8467",
    "smiles": "Nc1cc(Cl)c(C(=O)O)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1",
        "std_free_energy": -2.4886600971221924,
        "relative_population": 0.2678170458524164
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(Cl)c(C(=O)O)c(Cl)c1",
        "std_free_energy": -3.4943864345550537,
        "relative_population": 0.7321829541475836
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(Cl)c(C(=O)O)c(Cl)c1",
        "std_free_energy": 6.564395904541016,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(Cl)c(C(=O)[O-])c(Cl)c1",
        "std_free_energy": -11.361960411071777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.759,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.764,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]