[
  {
    "molid": "mol12079",
    "smiles": "CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@H]1C(=O)O",
        "std_free_energy": -2.3481907844543457,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@H]1C(=O)[O-]",
        "std_free_energy": -10.22874927520752,
        "relative_population": 1.0
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@]1(c2cccc3ccccc23)C(=O)[N-]C(=O)[C@H]1C(=O)[O-]",
        "std_free_energy": -2.7514891624450684,
        "relative_population": 0.9990839651616821
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.93,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]