[
  {
    "molid": "mol8491",
    "smiles": "O=C(O)CCNCCO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CC[NH2+]CCO",
        "std_free_energy": -11.537463188171387,
        "relative_population": 0.9999581388338026
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CC[NH2+]CCO",
        "std_free_energy": -4.331350803375244,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCNCCO",
        "std_free_energy": -4.562896251678467,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]