[
  {
    "molid": "mol31080",
    "smiles": "C=C(O)OCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C(O)OCC",
        "std_free_energy": -4.932058811187744,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]