[
  {
    "molid": "mol9799",
    "smiles": "O=C(O)[C@@H]1CCCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CCCC[NH2+]1",
        "std_free_energy": -13.152377128601074,
        "relative_population": 0.9999982944713054
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1CCCC[NH2+]1",
        "std_free_energy": -3.2496354579925537,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CCCCN1",
        "std_free_energy": -3.461322069168091,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]