[
  {
    "molid": "mol1625",
    "smiles": "Cc1csc(C(=O)O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc(C(=O)O)n1",
        "std_free_energy": -3.0703253746032715,
        "relative_population": 0.895763217868827
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1csc(C(=O)[O-])[nH+]1",
        "std_free_energy": -0.9193143248558044,
        "relative_population": 0.10423678213117298
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1csc(C(=O)O)[nH+]1",
        "std_free_energy": 5.707256317138672,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1csc(C(=O)[O-])n1",
        "std_free_energy": -11.610466003417969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]