[
  {
    "molid": "mol24805",
    "smiles": "CC(=N)/C(C#N)=N/Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=N)/C(C#N)=N/Nc1ccccc1",
        "std_free_energy": -6.2906575202941895,
        "relative_population": 0.5025383015964494
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[H]/N=C(C)/C(C#N)=N/Nc1ccccc1",
        "std_free_energy": -6.28050422668457,
        "relative_population": 0.49746169840355076
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=[NH2+])/C(C#N)=N/Nc1ccccc1",
        "std_free_energy": 2.919156074523926,
        "relative_population": 0.9714348376371352
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]