[
  {
    "molid": "mol13042",
    "smiles": "O/N=C/c1ccccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O/N=C/c1ccccc1O",
        "std_free_energy": -6.986968994140625,
        "relative_population": 0.9999842434101788
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccccc1/C=N/O",
        "std_free_energy": -0.6432021856307983,
        "relative_population": 0.8733218746560257
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]/N=C/c1ccccc1O",
        "std_free_energy": 1.2874525785446167,
        "relative_population": 0.12667812534397413
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]/N=C/c1ccccc1[O-]",
        "std_free_energy": 12.61221694946289,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.78,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]