[
  {
    "molid": "mol13372",
    "smiles": "Cc1cc([N+](=O)[O-])cc2c1nnn2O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc([N+](=O)[O-])cc2c1nnn2O",
        "std_free_energy": -2.1763153076171875,
        "relative_population": 0.9999831333631897
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([N+](=O)[O-])cc2c1nnn2[O-]",
        "std_free_energy": -9.418148040771484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.4300001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.4300000667572,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]