[
  {
    "molid": "mol22616",
    "smiles": "O=C(O)CC1(CC(=O)O)CCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CC1(CC(=O)O)CCCCCC1",
        "std_free_energy": -2.6255080699920654,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CC1(CC(=O)O)CCCCCC1",
        "std_free_energy": -8.084416389465332,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CC1(CC(=O)[O-])CCCCCC1",
        "std_free_energy": -9.58005142211914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.99,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]