[
  {
    "molid": "mol15469",
    "smiles": "CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O",
        "std_free_energy": -6.047664642333984,
        "relative_population": 0.9976774697021801
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1[O-]",
        "std_free_energy": -2.3518500328063965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.35000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]