[
  {
    "molid": "mol14595",
    "smiles": "CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1",
        "std_free_energy": -5.633894920349121,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1",
        "std_free_energy": -1.9619090557098389,
        "relative_population": 0.48070173960063906
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1",
        "std_free_energy": -2.039140462875366,
        "relative_population": 0.519298260399361
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9499998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]