[
  {
    "molid": "mol11873",
    "smiles": "CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)O",
        "std_free_energy": -2.2982285022735596,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(Cc2ccccc2)C(=O)NC(=[OH+])[C@@H]1C(=O)O",
        "std_free_energy": 13.743675231933594,
        "relative_population": 0.20361704735863626
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(O)=[OH+]",
        "std_free_energy": 12.835116386413574,
        "relative_population": 0.5051219353916406
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@]1(Cc2ccccc2)C(=[OH+])NC(=O)[C@@H]1C(=O)O",
        "std_free_energy": 13.385696411132812,
        "relative_population": 0.2912610172497231
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)[O-]",
        "std_free_energy": -10.237602233886719,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)[O-]",
        "std_free_energy": -1.7082558870315552,
        "relative_population": 0.9977271372850298
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.34,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]