[
  {
    "molid": "mol27956",
    "smiles": "N#CCN=C(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCN=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -6.649383544921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CC[NH+]=C(c1ccccc1)c1ccccc1",
        "std_free_energy": 0.7162187099456787,
        "relative_population": 0.9655527716813641
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]