[
  {
    "molid": "mol12076",
    "smiles": "CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C@H]1C#N",
        "std_free_energy": -4.327444553375244,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@]1(c2ccc3ccccc3c2)C(=O)[N-]C(=O)[C@H]1C#N",
        "std_free_energy": -3.389505624771118,
        "relative_population": 0.6668049355211456
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C-]1C#N",
        "std_free_energy": -2.6957361698150635,
        "relative_population": 0.33319506447885433
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]