[
  {
    "molid": "mol31615",
    "smiles": "O/N=C(\\c1ccccc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O/N=C(\\c1ccccc1)c1ccccn1",
        "std_free_energy": -8.43977165222168,
        "relative_population": 0.9997374728265803
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O/[NH+]=C(\\c1ccccc1)c1ccccn1",
        "std_free_energy": 0.2976278066635132,
        "relative_population": 0.2478798868430842
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O/N=C(\\c1ccccc1)c1cccc[nH+]1",
        "std_free_energy": -0.8123239278793335,
        "relative_population": 0.7521201131569157
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]/N=C(\\c1ccccc1)c1ccccn1",
        "std_free_energy": 1.8006383180618286,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]