[
  {
    "molid": "mol8456",
    "smiles": "O=C(O)c1ccccc1NCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1ccccc1NCCO",
        "std_free_energy": -5.7614521980285645,
        "relative_population": 0.9435630979497349
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1ccccc1[NH2+]CCO",
        "std_free_energy": -2.9449121952056885,
        "relative_population": 0.05643690205026505
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccccc1[NH2+]CCO",
        "std_free_energy": 4.271914482116699,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccccc1NCCO",
        "std_free_energy": -8.627189636230469,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]