[
  {
    "molid": "mol12208",
    "smiles": "N#CC1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#C[C@H]1C(=O)NC(=O)[C@@]1(Cc1ccccc1)c1ccccc1",
        "std_free_energy": -4.093517780303955,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#C[C@H]1C(=O)[N-]C(=O)[C@@]1(Cc1ccccc1)c1ccccc1",
        "std_free_energy": -4.256416320800781,
        "relative_population": 0.7197277210278937
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#C[C-]1C(=O)NC(=O)[C@@]1(Cc1ccccc1)c1ccccc1",
        "std_free_energy": -3.313304901123047,
        "relative_population": 0.28027227897210627
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]