[
  {
    "molid": "mol32413",
    "smiles": "O=C(O)C=Cc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C=Cc1c[nH]c[nH+]1",
        "std_free_energy": -8.826581954956055,
        "relative_population": 0.984018689628451
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C=Cc1c[nH]c[nH+]1",
        "std_free_energy": -1.608906626701355,
        "relative_population": 0.9628619621018407
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C=Cc1c[nH]cn1",
        "std_free_energy": -9.260485649108887,
        "relative_population": 0.9999998429976744
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2750001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]