[
  {
    "molid": "mol11865",
    "smiles": "CCC1(c2ccccc2)C(=O)NC(=O)C1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C#N",
        "std_free_energy": -3.9210128784179688,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)[C@H]1C#N",
        "std_free_energy": -4.586975574493408,
        "relative_population": 0.9060263253873374
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@]1(c2ccccc2)C(=O)NC(=O)[C-]1C#N",
        "std_free_energy": -2.3209218978881836,
        "relative_population": 0.09397367461266265
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]