[
  {
    "molid": "mol3069",
    "smiles": "CC(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(N)=O",
        "std_free_energy": -7.495255470275879,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(N)=[OH+]",
        "std_free_energy": 6.265292167663574,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC([NH-])=O",
        "std_free_energy": 10.514425277709961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 16.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 15.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]