[
  {
    "molid": "mol31148",
    "smiles": "CC(=O)CC(=O)/C=C(/C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)CC(=O)/C=C(/C)O",
        "std_free_energy": -3.819847822189331,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)CC(=O)/C=C(/C)[O-]",
        "std_free_energy": -3.5790984630584717,
        "relative_population": 0.6285413295772497
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[CH2-]/C(O)=C/C(=O)CC(C)=O",
        "std_free_energy": -2.902322769165039,
        "relative_population": 0.3194580898540021
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]