[
  {
    "molid": "mol12081",
    "smiles": "CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@@H]1C(N)=O",
        "std_free_energy": -5.633649826049805,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@@H]1C([NH-])=O",
        "std_free_energy": 0.38682079315185547,
        "relative_population": 0.118226041382384
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@]1(c2cccc3ccccc23)C(=O)[N-]C(=O)[C@@H]1C(N)=O",
        "std_free_energy": -1.1501578092575073,
        "relative_population": 0.549812328659883
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@]1(c2cccc3ccccc23)C(=O)NC(=O)[C-]1C(N)=O",
        "std_free_energy": -0.6456001996994019,
        "relative_population": 0.33196162995773293
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]