[
  {
    "molid": "mol14855",
    "smiles": "Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -5.309939384460449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.894408226013184,
        "relative_population": 0.5526244716326584
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.6831278800964355,
        "relative_population": 0.4473755283673417
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]