[
  {
    "molid": "mol27274",
    "smiles": "CC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)O",
        "std_free_energy": -2.459792375564575,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)[O-]",
        "std_free_energy": -10.33621883392334,
        "relative_population": 0.9980653589406568
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)[O-]",
        "std_free_energy": -2.6352250576019287,
        "relative_population": 0.9989891668830347
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]