[
  {
    "molid": "mol22249",
    "smiles": "CC(C)=NOCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)=NOCC(=O)O",
        "std_free_energy": -3.136495590209961,
        "relative_population": 0.27125669232151983
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)=[NH+]OCC(=O)[O-]",
        "std_free_energy": -4.124751567840576,
        "relative_population": 0.7287433076784802
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)=NOCC(=O)[O-]",
        "std_free_energy": -11.024785041809082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]