[
  {
    "molid": "mol6655",
    "smiles": "O=C(O)CCc1ncc[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CCc1[nH]cc[nH+]1",
        "std_free_energy": -10.365653991699219,
        "relative_population": 0.9987905730619044
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CCc1[nH]cc[nH+]1",
        "std_free_energy": -3.6873207092285156,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCc1ncc[nH]1",
        "std_free_energy": -7.715775489807129,
        "relative_population": 0.9999999843933657
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]