[
  {
    "molid": "mol12705",
    "smiles": "CCC(=O)c1nc(C(=O)O)cs1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC(=O)c1nc(C(=O)O)cs1",
        "std_free_energy": -3.384033203125,
        "relative_population": 0.987949645502986
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC(=O)c1nc(C(=O)[O-])cs1",
        "std_free_energy": -10.165504455566406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]