[
  {
    "molid": "mol8531",
    "smiles": "COCCN(CCOC)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCC[NH+](CCOC)CC(=O)[O-]",
        "std_free_energy": -11.521768569946289,
        "relative_population": 0.9996578063164595
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCC[NH+](CCOC)CC(=O)O",
        "std_free_energy": -0.684536337852478,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COCCN(CCOC)CC(=O)[O-]",
        "std_free_energy": -6.940658092498779,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]