[
  {
    "molid": "mol20549",
    "smiles": "N#CSc1cc(C(=O)O)ccc1N",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#CSc1cc(C(=O)O)ccc1N",
        "std_free_energy": -4.2521772384643555,
        "relative_population": 0.9998272094523785
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CSc1cc(C(=O)[O-])ccc1N",
        "std_free_energy": -9.588700294494629,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]