[
  {
    "molid": "mol6067",
    "smiles": "Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]",
        "std_free_energy": -7.110204696655273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]",
        "std_free_energy": 10.514165878295898,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.435,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]