[
  {
    "molid": "mol30516",
    "smiles": "CC/N=C/c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/N=C/c1ccccc1O",
        "std_free_energy": -4.8530402183532715,
        "relative_population": 0.6253280685029715
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC/[NH+]=C/c1ccccc1[O-]",
        "std_free_energy": -4.340814590454102,
        "relative_population": 0.3746719314970285
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/[NH+]=C/c1ccccc1O",
        "std_free_energy": -4.688041687011719,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC/N=C/c1ccccc1[O-]",
        "std_free_energy": 4.917609691619873,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]