[
  {
    "molid": "mol30555",
    "smiles": "CC/N=C(\\C)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/N=C(\\C)c1ccccc1O",
        "std_free_energy": -4.9014129638671875,
        "relative_population": 0.7102054056005062
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC/[NH+]=C(\\C)c1ccccc1[O-]",
        "std_free_energy": -4.005031108856201,
        "relative_population": 0.28979459439949384
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/[NH+]=C(\\C)c1ccccc1O",
        "std_free_energy": -4.710244655609131,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC/N=C(\\C)c1ccccc1[O-]",
        "std_free_energy": 4.988896369934082,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]