[
  {
    "molid": "mol27345",
    "smiles": "Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)C2C#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@@H]2C#N)cc1",
        "std_free_energy": -3.5919036865234375,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(C2(c3ccc(C)cc3)C(=O)[N-]C(=O)[C@@H]2C#N)cc1",
        "std_free_energy": -4.685009956359863,
        "relative_population": 0.8146178100441379
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C-]2C#N)cc1",
        "std_free_energy": -3.2047104835510254,
        "relative_population": 0.18538218995586217
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]