[
  {
    "molid": "mol8877",
    "smiles": "NNCC(F)(F)C(F)(F)C(F)(F)C(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNCC(F)(F)C(F)(F)C(F)(F)C(F)F",
        "std_free_energy": -5.416237831115723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[NH2+]CC(F)(F)C(F)(F)C(F)(F)C(F)F",
        "std_free_energy": -0.7499387860298157,
        "relative_population": 0.5904500117568335
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]NCC(F)(F)C(F)(F)C(F)(F)C(F)F",
        "std_free_energy": -0.38411277532577515,
        "relative_population": 0.4095499882431665
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.34000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]