[
  {
    "molid": "mol12661",
    "smiles": "N#CC(=C(O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(=C(O)O)c1ccccc1",
        "std_free_energy": 0.15950749814510345,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(=C([O-])O)c1ccccc1",
        "std_free_energy": -12.259498596191406,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N#CC(=C([O-])[O-])c1ccccc1",
        "std_free_energy": -7.533297538757324,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.990000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]