[
  {
    "molid": "mol31208",
    "smiles": "COC(=O)/C=C(\\O)c1cc[n+](C)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)/C=C(\\[O-])c1cc[n+](C)cc1",
        "std_free_energy": -4.219439506530762,
        "relative_population": 0.9980824014140125
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)/C=C(\\O)c1cc[n+](C)cc1",
        "std_free_energy": -3.883812427520752,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]