[
  {
    "molid": "mol8473",
    "smiles": "NCC#CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC#CC(=O)[O-]",
        "std_free_energy": -11.816822052001953,
        "relative_population": 0.9999808721611266
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC#CC(=O)O",
        "std_free_energy": -1.983274221420288,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC#CC(=O)[O-]",
        "std_free_energy": -8.194488525390625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]